(4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one

C9H13NO — CID 163875262

IUPAC(4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one
SMILESC=C(/C=C\C(N)=C/C)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-9(10)6-5-7(2)8(3)11/h4-6H,2,10H2,1,3H3/b6-5-,9-4+
InChIKeyPOHRKHXXRXMQLO-CXBDEZGUSA-N
MW151.21 g/mol
LogP1.55
Rot. Bonds3

About (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one

(4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one (PubChem CID 163875262) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one.

Molecular Properties

Compound Name(4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one
PubChem CID163875262
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one
SMILESC=C(/C=C\C(N)=C/C)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-9(10)6-5-7(2)8(3)11/h4-6H,2,10H2,1,3H3/b6-5-,9-4+
InChIKeyPOHRKHXXRXMQLO-CXBDEZGUSA-N
XLogP1.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-6-amino-3-methylidenehepta-4,6-dien-2-one
CID 134431459
ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
CID 89180128
(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile
CID 138502287
(3Z,5E)-2-N,2-N-dimethylhepta-1,3,5-triene-2,5-diamine
CID 134313131
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
(3Z,5Z)-4-methyl-2-methylideneocta-3,5-dienamide
CID 130215416
(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial
CID 156716767
(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
CID 142042516
ethane;(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-amine
CID 143072241
(Z)-but-2-enamide;(E)-but-2-enamide;methane
CID 163931576
but-2-enoyl chloride;2-methylprop-2-enamide
CID 174791232
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one?
The IUPAC name of (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one (CID 163875262) is (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one.
What is the SMILES notation for (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one?
The canonical SMILES for (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one is C=C(/C=C\C(N)=C/C)C(C)=O.
What is the InChIKey of (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one?
The InChIKey is POHRKHXXRXMQLO-CXBDEZGUSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-9(10)6-5-7(2)8(3)11/h4-6H,2,10H2,1,3H3/b6-5-,9-4+.
What are the key properties of (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one?
(4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one is sourced from PubChem (CID 163875262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).