3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid

C14H11ClN2O3 — CID 76907591

IUPAC3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)c2cc(Cl)c[nH]2)c1
InChIInChI=1S/C14H11ClN2O3/c15-10-7-12(16-8-10)14(20)17-11-3-1-2-9(6-11)4-5-13(18)19/h1-8,16H,(H,17,20)(H,18,19)
InChIKeyUCZBRQGNXYUVIZ-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.02
Rot. Bonds4

About 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid

3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76907591) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID76907591
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)c2cc(Cl)c[nH]2)c1
InChIInChI=1S/C14H11ClN2O3/c15-10-7-12(16-8-10)14(20)17-11-3-1-2-9(6-11)4-5-13(18)19/h1-8,16H,(H,17,20)(H,18,19)
InChIKeyUCZBRQGNXYUVIZ-UHFFFAOYSA-N
XLogP3.02
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]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

3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741856
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339104
(E)-3-[3-[[6-(3,5-dichlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoic acid
CID 59654756
4-chloro-N-(3-ethoxyphenyl)-1H-pyrrole-2-carboxamide
CID 47340946
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103400239
4-chloro-N-(4-chloro-3-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 64787118
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
4-amino-N-(3-chlorophenyl)-1H-pyrrole-2-carboxamide
CID 43642230
N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid (CID 76907591) is 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NC(=O)c2cc(Cl)c[nH]2)c1.
What is the InChIKey of 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is UCZBRQGNXYUVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-10-7-12(16-8-10)14(20)17-11-3-1-2-9(6-11)4-5-13(18)19/h1-8,16H,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid?
3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 290.71 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).