3-(4-chloroquinazolin-6-yl)prop-2-enal

C11H7ClN2O — CID 169460044

IUPAC3-(4-chloroquinazolin-6-yl)prop-2-enal
SMILESO=CC=Cc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C11H7ClN2O/c12-11-9-6-8(2-1-5-15)3-4-10(9)13-7-14-11/h1-7H
InChIKeyFCTLYDQKGIGXNR-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.50
Rot. Bonds2

About 3-(4-chloroquinazolin-6-yl)prop-2-enal

3-(4-chloroquinazolin-6-yl)prop-2-enal (PubChem CID 169460044) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 3-(4-chloroquinazolin-6-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-chloroquinazolin-6-yl)prop-2-enal
PubChem CID169460044
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name3-(4-chloroquinazolin-6-yl)prop-2-enal
SMILESO=CC=Cc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C11H7ClN2O/c12-11-9-6-8(2-1-5-15)3-4-10(9)13-7-14-11/h1-7H
InChIKeyFCTLYDQKGIGXNR-UHFFFAOYSA-N
XLogP2.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4-chloroquinazolin-6-yl)prop-2-enal?
The IUPAC name of 3-(4-chloroquinazolin-6-yl)prop-2-enal (CID 169460044) is 3-(4-chloroquinazolin-6-yl)prop-2-enal.
What is the SMILES notation for 3-(4-chloroquinazolin-6-yl)prop-2-enal?
The canonical SMILES for 3-(4-chloroquinazolin-6-yl)prop-2-enal is O=CC=Cc1ccc2ncnc(Cl)c2c1.
What is the InChIKey of 3-(4-chloroquinazolin-6-yl)prop-2-enal?
The InChIKey is FCTLYDQKGIGXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c12-11-9-6-8(2-1-5-15)3-4-10(9)13-7-14-11/h1-7H.
What are the key properties of 3-(4-chloroquinazolin-6-yl)prop-2-enal?
3-(4-chloroquinazolin-6-yl)prop-2-enal has a molecular weight of 218.64 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroquinazolin-6-yl)prop-2-enal is sourced from PubChem (CID 169460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).