(Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal

C11H12ClNO — CID 1479113

IUPAC(Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-13(2)7-10(8-14)9-4-3-5-11(12)6-9/h3-8H,1-2H3/b10-7+
InChIKeyGCPLFRPOVQSMNZ-JXMROGBWSA-N
MW209.68 g/mol
LogP2.44
Rot. Bonds3

About (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal

(Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal (PubChem CID 1479113) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal
PubChem CID1479113
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name(Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-13(2)7-10(8-14)9-4-3-5-11(12)6-9/h3-8H,1-2H3/b10-7+
InChIKeyGCPLFRPOVQSMNZ-JXMROGBWSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal?
The IUPAC name of (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal (CID 1479113) is (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal?
The canonical SMILES for (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal is CN(C)/C=C(\C=O)c1cccc(Cl)c1.
What is the InChIKey of (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal?
The InChIKey is GCPLFRPOVQSMNZ-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-13(2)7-10(8-14)9-4-3-5-11(12)6-9/h3-8H,1-2H3/b10-7+.
What are the key properties of (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal?
(Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal has a molecular weight of 209.68 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 1479113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).