3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid

C15H12N2O6 — CID 155290854

IUPAC3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
SMILESO=C(O)Cc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O6/c18-14(19)7-9-2-1-3-11(6-9)16-12-8-10(15(20)21)4-5-13(12)17(22)23/h1-6,8,16H,7H2,(H,18,19)(H,20,21)
InChIKeyDYIQFKNVTJXHJN-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.66
Rot. Bonds6

About 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid

3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid (PubChem CID 155290854) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
PubChem CID155290854
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
SMILESO=C(O)Cc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O6/c18-14(19)7-9-2-1-3-11(6-9)16-12-8-10(15(20)21)4-5-13(12)17(22)23/h1-6,8,16H,7H2,(H,18,19)(H,20,21)
InChIKeyDYIQFKNVTJXHJN-UHFFFAOYSA-N
XLogP2.66
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.66
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

3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
[3-(2-nitroanilino)phenyl]methylcarbamic acid
CID 70031184
4-anilino-3-nitrobenzoic acid
CID 3824366
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
CID 66088297

Frequently Asked Questions

What is the IUPAC name of 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid?
The IUPAC name of 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid (CID 155290854) is 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid is O=C(O)Cc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid?
The InChIKey is DYIQFKNVTJXHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-14(19)7-9-2-1-3-11(6-9)16-12-8-10(15(20)21)4-5-13(12)17(22)23/h1-6,8,16H,7H2,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid?
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid has a molecular weight of 316.27 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid is sourced from PubChem (CID 155290854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).