[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid

C14H13N3O4 — CID 66880539

IUPAC[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13N3O4/c18-14(19)16-12-5-2-4-11(8-12)15-9-10-3-1-6-13(7-10)17(20)21/h1-8,15-16H,9H2,(H,18,19)
InChIKeyLZVMNNNJEWEKRC-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.30
Rot. Bonds5

About [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid

[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid (PubChem CID 66880539) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
PubChem CID66880539
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13N3O4/c18-14(19)16-12-5-2-4-11(8-12)15-9-10-3-1-6-13(7-10)17(20)21/h1-8,15-16H,9H2,(H,18,19)
InChIKeyLZVMNNNJEWEKRC-UHFFFAOYSA-N
XLogP3.30
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[3-[(3-nitrophenyl)methylamino]phenyl]urea
CID 43744457
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid
CID 174160363
N-cyclopropyl-2-[4-[(3-nitrophenyl)methylamino]phenyl]acetamide
CID 46158649

Frequently Asked Questions

What is the IUPAC name of [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid?
The IUPAC name of [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid (CID 66880539) is [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid.
What is the SMILES notation for [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid?
The canonical SMILES for [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid is O=C(O)Nc1cccc(NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid?
The InChIKey is LZVMNNNJEWEKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)16-12-5-2-4-11(8-12)15-9-10-3-1-6-13(7-10)17(20)21/h1-8,15-16H,9H2,(H,18,19).
What are the key properties of [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid?
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid has a molecular weight of 287.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid is sourced from PubChem (CID 66880539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).