4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid

C14H10ClIN2O3 — CID 10001987

IUPAC4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H10ClIN2O3/c15-8-4-5-11(13(19)20)12(6-8)18-14(21)17-10-3-1-2-9(16)7-10/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyHDVLBTNZJJUZTI-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.29
Rot. Bonds3

About 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid

4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid (PubChem CID 10001987) has the molecular formula C14H10ClIN2O3 and a molecular weight of 416.60 g/mol. Its IUPAC name is 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid
PubChem CID10001987
Molecular FormulaC14H10ClIN2O3
Molecular Weight416.60 g/mol
Exact Mass415.94
IUPAC Name4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H10ClIN2O3/c15-8-4-5-11(13(19)20)12(6-8)18-14(21)17-10-3-1-2-9(16)7-10/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyHDVLBTNZJJUZTI-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid (CID 10001987) is 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid is O=C(Nc1cccc(I)c1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
The InChIKey is HDVLBTNZJJUZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN2O3/c15-8-4-5-11(13(19)20)12(6-8)18-14(21)17-10-3-1-2-9(16)7-10/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid has a molecular weight of 416.60 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 10001987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).