4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid

C15H13N3O5 — CID 25161448

IUPAC4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13N3O5/c16-14(19)12-7-11(18(22)23)5-6-13(12)17-8-9-1-3-10(4-2-9)15(20)21/h1-7,17H,8H2,(H2,16,19)(H,20,21)
InChIKeyCASBTGCUPQIBNJ-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.00
Rot. Bonds6

About 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid

4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid (PubChem CID 25161448) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid
PubChem CID25161448
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13N3O5/c16-14(19)12-7-11(18(22)23)5-6-13(12)17-8-9-1-3-10(4-2-9)15(20)21/h1-7,17H,8H2,(H2,16,19)(H,20,21)
InChIKeyCASBTGCUPQIBNJ-UHFFFAOYSA-N
XLogP2.00
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.00
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

Anthranilic acid, N-m-nitrophenyl-
CID 101403
2-(4-Nitroanilino)benzoic acid
CID 201986
Nppb
CID 4549
Anthranilic acid, N-o-nitrophenyl-
CID 101319
3-((4-Nitrophenyl)amino)benzoic acid
CID 4763851
2-(Methylamino)-5-nitrobenzoic acid
CID 643299
2,5-Dianilinoterephthalic acid
CID 82351
2-(Dimethylamino)-5-nitrobenzoic acid
CID 2804676
5-Nitro-N-phenylanthranilic acid
CID 231061
2-(4-Methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 2943406
Benzoic acid, 5-(acetylamino)-2-nitro-
CID 78076
2-((Phenylmethyl)amino)benzoic acid
CID 81095

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid?
The IUPAC name of 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid (CID 25161448) is 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid is NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid?
The InChIKey is CASBTGCUPQIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c16-14(19)12-7-11(18(22)23)5-6-13(12)17-8-9-1-3-10(4-2-9)15(20)21/h1-7,17H,8H2,(H2,16,19)(H,20,21).
What are the key properties of 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid?
4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid has a molecular weight of 315.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamoyl-4-nitroanilino)methyl]benzoic acid is sourced from PubChem (CID 25161448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).