2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid

C15H13N3O5 — CID 23444552

IUPAC2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
SMILESCc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C15H13N3O5/c1-9-5-4-7-11(13(9)14(19)20)17-15(21)16-10-6-2-3-8-12(10)18(22)23/h2-8H,1H3,(H,19,20)(H2,16,17,21)
InChIKeyHCKTXHBRINCFMZ-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.25
Rot. Bonds4

About 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid

2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid (PubChem CID 23444552) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
PubChem CID23444552
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
SMILESCc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C15H13N3O5/c1-9-5-4-7-11(13(9)14(19)20)17-15(21)16-10-6-2-3-8-12(10)18(22)23/h2-8H,1H3,(H,19,20)(H2,16,17,21)
InChIKeyHCKTXHBRINCFMZ-UHFFFAOYSA-N
XLogP3.25
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.25
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

1-(2-nitrophenyl)-3-phenylurea
CID 4109613
2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
CID 65042747
2-acetamido-6-methylbenzoic acid
CID 2801400
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
N-(3-hydroxy-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 64793808
1-benzamido-3-(2-nitrophenyl)urea
CID 91390180
1-(2-nitrophenyl)-3-propylurea
CID 31682023
2-(2,3-dimethylphenoxy)-N-(2-nitrophenyl)propanamide
CID 53266753
3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid
CID 29060397
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid (CID 23444552) is 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid is Cc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid?
The InChIKey is HCKTXHBRINCFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-5-4-7-11(13(9)14(19)20)17-15(21)16-10-6-2-3-8-12(10)18(22)23/h2-8H,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid?
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid has a molecular weight of 315.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 23444552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).