2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide

C14H13N3O4 — CID 25163869

IUPAC2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(O)cc1
InChIInChI=1S/C14H13N3O4/c15-14(19)12-7-10(17(20)21)3-6-13(12)16-8-9-1-4-11(18)5-2-9/h1-7,16,18H,8H2,(H2,15,19)
InChIKeyMCZVEVRDKZUUIN-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.01
Rot. Bonds5

About 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide

2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide (PubChem CID 25163869) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide
PubChem CID25163869
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(O)cc1
InChIInChI=1S/C14H13N3O4/c15-14(19)12-7-10(17(20)21)3-6-13(12)16-8-9-1-4-11(18)5-2-9/h1-7,16,18H,8H2,(H2,15,19)
InChIKeyMCZVEVRDKZUUIN-UHFFFAOYSA-N
XLogP2.01
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.01
H-Bond Donors ≤ 53
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

N-(3-hydroxyphenyl)-2-nitrobenzamide
CID 976723
5-Nitro-2-((2-phenylethyl)amino)benzoic acid
CID 2725582
2-(Benzylamino)-5-nitrobenzoic acid
CID 2942337
4-{[(2-Carbamoyl-4-Nitrophenyl)amino]methyl}benzoic Acid
CID 25161448
N,N-dimethyl{4-[(4-nitroanilino)carbonyl]phenyl}sulfamate
CID 3820140
(6S,9S,12S)-12-[(4-hydroxyphenyl)methyl]-19-iodo-9-(2-methylpropyl)-17-nitro-8,11,14-trioxo-2,7,10,13-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6-carboxamide
CID 9549793
2-[(3-Hydroxybenzoyl)amino]-5-nitrobenzoic acid
CID 16776644
N-hydroxy-1-[(4-hydroxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 156011149
N-[(4-hydroxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753608
(6S,9S,12S)-19-fluoro-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-17-nitro-8,11,14-trioxo-2,7,10,13-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6-carboxamide
CID 9549762
2-Hydroxy-5-(2-nitrobenzamido)benzoic acid
CID 3107612
5-Hydroxy-2-{[(3-nitrophenyl)carbonyl]amino}benzoic acid
CID 4982430

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide?
The IUPAC name of 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide (CID 25163869) is 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide?
The canonical SMILES for 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide is NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(O)cc1.
What is the InChIKey of 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide?
The InChIKey is MCZVEVRDKZUUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-14(19)12-7-10(17(20)21)3-6-13(12)16-8-9-1-4-11(18)5-2-9/h1-7,16,18H,8H2,(H2,15,19).
What are the key properties of 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide?
2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide has a molecular weight of 287.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methylamino]-5-nitrobenzamide is sourced from PubChem (CID 25163869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).