[3-(2-nitroanilino)phenyl]methylcarbamic acid

C14H13N3O4 — CID 70031184

IUPAC[3-(2-nitroanilino)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-14(19)15-9-10-4-3-5-11(8-10)16-12-6-1-2-7-13(12)17(20)21/h1-8,15-16H,9H2,(H,18,19)
InChIKeyINYVFHHXXCDBEF-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.11
Rot. Bonds5

About [3-(2-nitroanilino)phenyl]methylcarbamic acid

[3-(2-nitroanilino)phenyl]methylcarbamic acid (PubChem CID 70031184) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [3-(2-nitroanilino)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-(2-nitroanilino)phenyl]methylcarbamic acid
PubChem CID70031184
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[3-(2-nitroanilino)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-14(19)15-9-10-4-3-5-11(8-10)16-12-6-1-2-7-13(12)17(20)21/h1-8,15-16H,9H2,(H,18,19)
InChIKeyINYVFHHXXCDBEF-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
CID 175812990
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline
CID 133302506
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid
CID 154976744
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588

Frequently Asked Questions

What is the IUPAC name of [3-(2-nitroanilino)phenyl]methylcarbamic acid?
The IUPAC name of [3-(2-nitroanilino)phenyl]methylcarbamic acid (CID 70031184) is [3-(2-nitroanilino)phenyl]methylcarbamic acid.
What is the SMILES notation for [3-(2-nitroanilino)phenyl]methylcarbamic acid?
The canonical SMILES for [3-(2-nitroanilino)phenyl]methylcarbamic acid is O=C(O)NCc1cccc(Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [3-(2-nitroanilino)phenyl]methylcarbamic acid?
The InChIKey is INYVFHHXXCDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)15-9-10-4-3-5-11(8-10)16-12-6-1-2-7-13(12)17(20)21/h1-8,15-16H,9H2,(H,18,19).
What are the key properties of [3-(2-nitroanilino)phenyl]methylcarbamic acid?
[3-(2-nitroanilino)phenyl]methylcarbamic acid has a molecular weight of 287.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-nitroanilino)phenyl]methylcarbamic acid is sourced from PubChem (CID 70031184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).