2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid

C15H11N3O7 — CID 4227551

IUPAC2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
SMILESCc1ccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O7/c1-8-5-6-10(12(7-8)18(24)25)16-14(19)13-9(15(20)21)3-2-4-11(13)17(22)23/h2-7H,1H3,(H,16,19)(H,20,21)
InChIKeyRUTRIPZHMCLWJH-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.76
Rot. Bonds5

About 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid

2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid (PubChem CID 4227551) has the molecular formula C15H11N3O7 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
PubChem CID4227551
Molecular FormulaC15H11N3O7
Molecular Weight345.27 g/mol
Exact Mass345.06
IUPAC Name2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
SMILESCc1ccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O7/c1-8-5-6-10(12(7-8)18(24)25)16-14(19)13-9(15(20)21)3-2-4-11(13)17(22)23/h2-7H,1H3,(H,16,19)(H,20,21)
InChIKeyRUTRIPZHMCLWJH-UHFFFAOYSA-N
XLogP2.76
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide
CID 8795558
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
3-hydroxy-N-(4-methyl-2-nitrophenyl)naphthalene-2-carboxamide
CID 598391
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
N-(2-fluoro-4-methylphenyl)-2-hydroxy-3-nitrobenzamide
CID 103875064
CID 70569621
CID 70569621
5-bromo-2-chloro-N-(4-methyl-2-nitrophenyl)benzamide
CID 2886785
2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
CID 4609006
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
CID 76992857

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid (CID 4227551) is 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid is Cc1ccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid?
The InChIKey is RUTRIPZHMCLWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7/c1-8-5-6-10(12(7-8)18(24)25)16-14(19)13-9(15(20)21)3-2-4-11(13)17(22)23/h2-7H,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid?
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid has a molecular weight of 345.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid is sourced from PubChem (CID 4227551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).