(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one

C10H12ClNO — CID 135141230

IUPAC(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(N)\C(=C/C=C)C(=O)CCl
InChIInChI=1S/C10H12ClNO/c1-3-5-8(10(13)7-11)9(12)6-4-2/h3-6H,1-2,7,12H2/b8-5+,9-6+
InChIKeyYHVGWOWSQOTPEM-XVYDYJIPSA-N
MW197.66 g/mol
LogP1.94
Rot. Bonds5

About (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one

(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one (PubChem CID 135141230) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one.

Molecular Properties

Compound Name(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one
PubChem CID135141230
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(N)\C(=C/C=C)C(=O)CCl
InChIInChI=1S/C10H12ClNO/c1-3-5-8(10(13)7-11)9(12)6-4-2/h3-6H,1-2,7,12H2/b8-5+,9-6+
InChIKeyYHVGWOWSQOTPEM-XVYDYJIPSA-N
XLogP1.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one?
The IUPAC name of (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one (CID 135141230) is (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one.
What is the SMILES notation for (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one?
The canonical SMILES for (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one is C=C/C=C(N)\C(=C/C=C)C(=O)CCl.
What is the InChIKey of (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one?
The InChIKey is YHVGWOWSQOTPEM-XVYDYJIPSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-3-5-8(10(13)7-11)9(12)6-4-2/h3-6H,1-2,7,12H2/b8-5+,9-6+.
What are the key properties of (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one?
(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one has a molecular weight of 197.66 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one is sourced from PubChem (CID 135141230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).