3-[(3-iodophenyl)carbamoylamino]benzoic acid

C14H11IN2O3 — CID 61193019

IUPAC3-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11IN2O3/c15-10-4-2-6-12(8-10)17-14(20)16-11-5-1-3-9(7-11)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
InChIKeyWWGAIDDUONLQLL-UHFFFAOYSA-N
MW382.16 g/mol
LogP3.63
Rot. Bonds3

About 3-[(3-iodophenyl)carbamoylamino]benzoic acid

3-[(3-iodophenyl)carbamoylamino]benzoic acid (PubChem CID 61193019) has the molecular formula C14H11IN2O3 and a molecular weight of 382.16 g/mol. Its IUPAC name is 3-[(3-iodophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-iodophenyl)carbamoylamino]benzoic acid
PubChem CID61193019
Molecular FormulaC14H11IN2O3
Molecular Weight382.16 g/mol
Exact Mass381.98
IUPAC Name3-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H11IN2O3/c15-10-4-2-6-12(8-10)17-14(20)16-11-5-1-3-9(7-11)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
InChIKeyWWGAIDDUONLQLL-UHFFFAOYSA-N
XLogP3.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 53.63
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

5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide
CID 3501081
2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 115296659
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
CID 139741227
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 63549672
3-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 25335262
1-(3-iodophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61400274
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700438
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250

Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(3-iodophenyl)carbamoylamino]benzoic acid (CID 61193019) is 3-[(3-iodophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(3-iodophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(3-iodophenyl)carbamoylamino]benzoic acid is O=C(Nc1cccc(I)c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-iodophenyl)carbamoylamino]benzoic acid?
The InChIKey is WWGAIDDUONLQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O3/c15-10-4-2-6-12(8-10)17-14(20)16-11-5-1-3-9(7-11)13(18)19/h1-8H,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3-iodophenyl)carbamoylamino]benzoic acid?
3-[(3-iodophenyl)carbamoylamino]benzoic acid has a molecular weight of 382.16 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-iodophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61193019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).