3-[(Aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate

C₁₁H₁₆N₄O₅CAS 641569-96-2284.27 g/mol

Open in Covalent MOL file

Ester Guanidine Nitro

Properties

Molecular formula: C₁₁H₁₆N₄O₅
Molar mass: 284.27 g/mol
Exact mass: 284.1121 Da
logP: 0.73Crippen estimate
Polar surface area: 154.1 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

641569-96-2

SMILES

CCOC(=O)C1=CC(=C(C=C1)C)N=C(N)N.[N+](=O)(O)[O-]

InChIKey

YQMZYKJPGMVZJL-UHFFFAOYSA-N

InChI

InChI=1S/C11H15N3O2.HNO3/c1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13;2-1(3)4/h4-6H,3H2,1-2H3,(H4,12,13,14);(H,2,3,4)

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Names and synonyms

1 names

Ethyl 3-Carbamimidoylamino-4-methylbenzoate Nitrate

Work with 3-[(Aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-644 % similar Ethyl 4-bromo-3-methylbenzoate160313-69-944 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-243 % similar 4-Ethoxycarbonyl-2-nitrophenylboronic acid5785-70-642 % similar Ethyl 4-nitrobenzoate99-77-442 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-642 % similar Ethyl protocatechuate3943-89-342 % similar Ethyl m-nitrobenzoate618-98-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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