2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid

C11H10ClIN2O3 — CID 113464792

IUPAC2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
SMILESC=C(Cl)CNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H10ClIN2O3/c1-6(12)5-14-11(18)15-9-3-2-7(13)4-8(9)10(16)17/h2-4H,1,5H2,(H,16,17)(H2,14,15,18)
InChIKeyKMPSWRUMJIZQRF-UHFFFAOYSA-N
MW380.57 g/mol
LogP2.86
Rot. Bonds4

About 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid

2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid (PubChem CID 113464792) has the molecular formula C11H10ClIN2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
PubChem CID113464792
Molecular FormulaC11H10ClIN2O3
Molecular Weight380.57 g/mol
Exact Mass379.94
IUPAC Name2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
SMILESC=C(Cl)CNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H10ClIN2O3/c1-6(12)5-14-11(18)15-9-3-2-7(13)4-8(9)10(16)17/h2-4H,1,5H2,(H,16,17)(H2,14,15,18)
InChIKeyKMPSWRUMJIZQRF-UHFFFAOYSA-N
XLogP2.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 52.86
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-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63111429
5-iodo-2-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63111988
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid?
The IUPAC name of 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid (CID 113464792) is 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid.
What is the SMILES notation for 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid?
The canonical SMILES for 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid is C=C(Cl)CNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid?
The InChIKey is KMPSWRUMJIZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClIN2O3/c1-6(12)5-14-11(18)15-9-3-2-7(13)4-8(9)10(16)17/h2-4H,1,5H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid?
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid has a molecular weight of 380.57 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid is sourced from PubChem (CID 113464792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).