4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate

C14H10ClN2O4- — CID 7062960

IUPAC4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
SMILESO=C([O-])c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O4/c15-11-4-2-1-3-10(11)8-16-12-6-5-9(14(18)19)7-13(12)17(20)21/h1-7,16H,8H2,(H,18,19)/p-1
InChIKeyXTCRJJGPZZPVHF-UHFFFAOYSA-M
MW305.70 g/mol
LogP2.22
Rot. Bonds5

About 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate

4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate (PubChem CID 7062960) has the molecular formula C14H10ClN2O4- and a molecular weight of 305.70 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
PubChem CID7062960
Molecular FormulaC14H10ClN2O4-
Molecular Weight305.70 g/mol
Exact Mass305.03
IUPAC Name4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
SMILESO=C([O-])c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O4/c15-11-4-2-1-3-10(11)8-16-12-6-5-9(14(18)19)7-13(12)17(20)21/h1-7,16H,8H2,(H,18,19)/p-1
InChIKeyXTCRJJGPZZPVHF-UHFFFAOYSA-M
XLogP2.22
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55851230
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
CID 119583080
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272
4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538218

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate (CID 7062960) is 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate is O=C([O-])c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate?
The InChIKey is XTCRJJGPZZPVHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11ClN2O4/c15-11-4-2-1-3-10(11)8-16-12-6-5-9(14(18)19)7-13(12)17(20)21/h1-7,16H,8H2,(H,18,19)/p-1.
What are the key properties of 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate?
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate has a molecular weight of 305.70 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate is sourced from PubChem (CID 7062960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).