(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid

C12H9ClO3 — CID 7131589

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C12H9ClO3/c13-10-2-3-11-9(6-10)5-8(7-16-11)1-4-12(14)15/h1-6H,7H2,(H,14,15)/b4-1+
InChIKeyZJGKTNRMAWNURS-DAFODLJHSA-N
MW236.65 g/mol
LogP2.76
Rot. Bonds2

About (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid

(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid (PubChem CID 7131589) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid
PubChem CID7131589
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C12H9ClO3/c13-10-2-3-11-9(6-10)5-8(7-16-11)1-4-12(14)15/h1-6H,7H2,(H,14,15)/b4-1+
InChIKeyZJGKTNRMAWNURS-DAFODLJHSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(6-chloro-2H-chromen-3-yl)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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid (CID 7131589) is (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid is O=C(O)/C=C/C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid?
The InChIKey is ZJGKTNRMAWNURS-DAFODLJHSA-N. The full InChI is InChI=1S/C12H9ClO3/c13-10-2-3-11-9(6-10)5-8(7-16-11)1-4-12(14)15/h1-6H,7H2,(H,14,15)/b4-1+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid?
(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid has a molecular weight of 236.65 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 7131589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).