2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid

C15H13IN2O3 — CID 63549498

IUPAC2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(I)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H13IN2O3/c1-9-2-7-13(12(8-9)14(19)20)18-15(21)17-11-5-3-10(16)4-6-11/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWWKIQXJPWPSEJM-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.94
Rot. Bonds3

About 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid

2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid (PubChem CID 63549498) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
PubChem CID63549498
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC Name2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(I)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H13IN2O3/c1-9-2-7-13(12(8-9)14(19)20)18-15(21)17-11-5-3-10(16)4-6-11/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWWKIQXJPWPSEJM-UHFFFAOYSA-N
XLogP3.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-dichloroacetyl)amino]-5-methylbenzoic acid
CID 110465836
4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid
CID 63548976
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-bromo-N-(4-iodophenyl)-5-methylbenzamide
CID 81109566
5-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465534
N-(4-iodophenyl)-5-methyl-2-(propylamino)benzamide
CID 63499323
2-iodo-N-(4-iodophenyl)-4-methylbenzamide
CID 100523539
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid (CID 63549498) is 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid is Cc1ccc(NC(=O)Nc2ccc(I)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid?
The InChIKey is WWKIQXJPWPSEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3/c1-9-2-7-13(12(8-9)14(19)20)18-15(21)17-11-5-3-10(16)4-6-11/h2-8H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid?
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid has a molecular weight of 396.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid is sourced from PubChem (CID 63549498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).