4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide

C14H13N3O4 — CID 115885265

IUPAC4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)Nc2ccc(CO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c15-12-6-3-10(7-13(12)17(20)21)14(19)16-11-4-1-9(8-18)2-5-11/h1-7,18H,8,15H2,(H,16,19)
InChIKeyVRGHKQKBOSRKBL-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.92
Rot. Bonds4

About 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide

4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide (PubChem CID 115885265) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
PubChem CID115885265
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)Nc2ccc(CO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c15-12-6-3-10(7-13(12)17(20)21)14(19)16-11-4-1-9(8-18)2-5-11/h1-7,18H,8,15H2,(H,16,19)
InChIKeyVRGHKQKBOSRKBL-UHFFFAOYSA-N
XLogP1.92
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
CID 104862717
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide (CID 115885265) is 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide is Nc1ccc(C(=O)Nc2ccc(CO)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide?
The InChIKey is VRGHKQKBOSRKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-12-6-3-10(7-13(12)17(20)21)14(19)16-11-4-1-9(8-18)2-5-11/h1-7,18H,8,15H2,(H,16,19).
What are the key properties of 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide?
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide has a molecular weight of 287.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 115885265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).