4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid

C13H13IN2O3 — CID 112750246

IUPAC4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid
SMILESCC#CCCNC(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C13H13IN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJOQQLVSJBGDCGP-UHFFFAOYSA-N
MW372.16 g/mol
LogP2.52
Rot. Bonds4

About 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid

4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid (PubChem CID 112750246) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid
PubChem CID112750246
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid
SMILESCC#CCCNC(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C13H13IN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJOQQLVSJBGDCGP-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
4-iodo-3-(propanoylamino)benzoic acid
CID 127019066
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
1-(4-fluorophenyl)-3-pent-3-ynylurea
CID 115976943
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
The IUPAC name of 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid (CID 112750246) is 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid is CC#CCCNC(=O)Nc1cc(C(=O)O)ccc1I.
What is the InChIKey of 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
The InChIKey is JOQQLVSJBGDCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid has a molecular weight of 372.16 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid is sourced from PubChem (CID 112750246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).