3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid

C14H11N3O4 — CID 10493360

IUPAC3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O4/c15-11-7-9(14(18)19)5-6-12(11)16-8-10-3-1-2-4-13(10)17(20)21/h1-8H,15H2,(H,18,19)/b16-8+
InChIKeyUZRQQGHVSJHHCP-LZYBPNLTSA-N
MW285.26 g/mol
LogP2.63
Rot. Bonds4

About 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid

3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 10493360) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid
PubChem CID10493360
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O4/c15-11-7-9(14(18)19)5-6-12(11)16-8-10-3-1-2-4-13(10)17(20)21/h1-8H,15H2,(H,18,19)/b16-8+
InChIKeyUZRQQGHVSJHHCP-LZYBPNLTSA-N
XLogP2.63
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-[(2-nitrophenyl)methylideneamino]benzamide
CID 794642
4-chloro-3-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 137027268
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
N-(3,5-dimethylphenyl)-1-(2-nitrophenyl)methanimine
CID 794546
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
CID 126101233
5-[(E)-(2-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059661
2-[(2-amino-4,5-dinitrophenyl)iminomethyl]-6-methoxyphenol
CID 136750024
N-(4-fluorophenyl)-1-(2-nitrophenyl)methanimine
CID 794265

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid (CID 10493360) is 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid is Nc1cc(C(=O)O)ccc1/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is UZRQQGHVSJHHCP-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-11-7-9(14(18)19)5-6-12(11)16-8-10-3-1-2-4-13(10)17(20)21/h1-8H,15H2,(H,18,19)/b16-8+.
What are the key properties of 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid?
3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 285.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 10493360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).