3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid

C13H12N2O3 — CID 61192820

IUPAC3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESC#CCNC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c1-2-9-14-13(18)15-11-6-3-10(4-7-11)5-8-12(16)17/h1,3-8H,9H2,(H,16,17)(H2,14,15,18)
InChIKeyQFWYSOZIJIFOTC-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.54
Rot. Bonds4

About 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid

3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 61192820) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID61192820
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESC#CCNC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c1-2-9-14-13(18)15-11-6-3-10(4-7-11)5-8-12(16)17/h1,3-8H,9H2,(H,16,17)(H2,14,15,18)
InChIKeyQFWYSOZIJIFOTC-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic 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

(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61299940
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 76937016
(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107297397
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate
CID 134212893

Frequently Asked Questions

What is the IUPAC name of 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid (CID 61192820) is 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid is C#CCNC(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is QFWYSOZIJIFOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-9-14-13(18)15-11-6-3-10(4-7-11)5-8-12(16)17/h1,3-8H,9H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid?
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 61192820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).