2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid

C15H13N3O6 — CID 16776347

IUPAC2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H13N3O6/c1-24-13-5-3-2-4-12(13)17-15(21)16-11-7-6-9(18(22)23)8-10(11)14(19)20/h2-8H,1H3,(H,19,20)(H2,16,17,21)
InChIKeyMWZSXVUZWOPXPQ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.95
Rot. Bonds5

About 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid

2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid (PubChem CID 16776347) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
PubChem CID16776347
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H13N3O6/c1-24-13-5-3-2-4-12(13)17-15(21)16-11-7-6-9(18(22)23)8-10(11)14(19)20/h2-8H,1H3,(H,19,20)(H2,16,17,21)
InChIKeyMWZSXVUZWOPXPQ-UHFFFAOYSA-N
XLogP2.95
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.95
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

1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16778187
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
1-(2-hydroxy-4-nitrophenyl)-3-(2-methylsulfanyloxyphenyl)urea
CID 57185381
1-(2-methoxy-4-nitrophenyl)-3-[(E)-2-(2-methoxyphenyl)ethenyl]urea
CID 108903913

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid (CID 16776347) is 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid is COc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid?
The InChIKey is MWZSXVUZWOPXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-24-13-5-3-2-4-12(13)17-15(21)16-11-7-6-9(18(22)23)8-10(11)14(19)20/h2-8H,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid?
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid has a molecular weight of 331.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 16776347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).