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Molecule
Benzoic Acid, 5-[(4-Amino-4-Carboxy-1-Oxobutyl)Amino]-2-Nitro-, Monoammonium Salt, (S)-
CAS: 63699-78-5 · C12H16N4O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63699-78-5
- Molecular Formula
- C12H16N4O7
- Molecular Mass
- 328.28 g/mol
Identifiers
CAS Registry Number
63699-78-5
SMILES
N.N[C@@H](CCC(O)=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)C(=O)O
InChI Key
GFABNNMTRVBLPZ-QRPNPIFTSA-N
InChI
InChI=1S/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3/t8-;/m0./s1
Names and Synonyms
- Benzoic Acid, 5-[(4-Amino-4-Carboxy-1-Oxobutyl)Amino]-2-Nitro-, Monoammonium Salt, (S)- Systematic Name
- Benzoic acid, 5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitro-, monoammonium salt, (S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.28 g/mol | CAS Common Chemistry |
| 328.28100000000006 g/mol | RDKit | |
| 328.281 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N(=O)=O)NC(=O)CCC(N)C(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GFABNNMTRVBLPZ-QRPNPIFTSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitro-, monoammonium salt, (S)- | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 211.34999999999997 Ų | RDKit |
| 211.35 Ų | RDKit | |
| LogP | 1.2350999999999992 | RDKit |
| 1.2351 | RDKit | |
| Molar Refractivity | 79.64680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 328.101898852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 328.28 g/mol. Edit any field — others recompute live.
