4-imino-2-methylhept-2-enal

C8H13NO — CID 163397470

IUPAC4-imino-2-methylhept-2-enal
SMILES[H]/N=C(/C=C(C)C=O)CCC
InChIInChI=1S/C8H13NO/c1-3-4-8(9)5-7(2)6-10/h5-6,9H,3-4H2,1-2H3/b7-5?,9-8+
InChIKeyZZZYLYHJHIUVPB-KQEMPYGNSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds4

About 4-imino-2-methylhept-2-enal

4-imino-2-methylhept-2-enal (PubChem CID 163397470) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-imino-2-methylhept-2-enal.

Molecular Properties

Compound Name4-imino-2-methylhept-2-enal
PubChem CID163397470
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-imino-2-methylhept-2-enal
SMILES[H]/N=C(/C=C(C)C=O)CCC
InChIInChI=1S/C8H13NO/c1-3-4-8(9)5-7(2)6-10/h5-6,9H,3-4H2,1-2H3/b7-5?,9-8+
InChIKeyZZZYLYHJHIUVPB-KQEMPYGNSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidene-4,4-difluoro-3-iminopentanal
CID 172270971
(2E,4E)-2-ethanimidoyl-4-fluorohexa-2,4-dienal
CID 168203233
(E)-4-imino-2-methylpent-2-enal
CID 89139086
5-Iminocyclopentene-1-carbaldehyde
CID 90701896
7-Imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde
CID 91018660
(E)-2-ethanimidoylbut-2-enal
CID 91129706
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
(3Z)-7-ethanimidoyl-8-methyl-2,5,6-trimethylidenenona-3,7-dienal
CID 123708822
2-(6-Iminocyclohex-2-en-1-ylidene)acetaldehyde
CID 123734872
6-Iminoocta-2,4-dienal
CID 142648191
ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
CID 142806084
5-Imino-6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 142986425

Frequently Asked Questions

What is the IUPAC name of 4-imino-2-methylhept-2-enal?
The IUPAC name of 4-imino-2-methylhept-2-enal (CID 163397470) is 4-imino-2-methylhept-2-enal.
What is the SMILES notation for 4-imino-2-methylhept-2-enal?
The canonical SMILES for 4-imino-2-methylhept-2-enal is [H]/N=C(/C=C(C)C=O)CCC.
What is the InChIKey of 4-imino-2-methylhept-2-enal?
The InChIKey is ZZZYLYHJHIUVPB-KQEMPYGNSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-8(9)5-7(2)6-10/h5-6,9H,3-4H2,1-2H3/b7-5?,9-8+.
What are the key properties of 4-imino-2-methylhept-2-enal?
4-imino-2-methylhept-2-enal has a molecular weight of 139.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2-methylhept-2-enal is sourced from PubChem (CID 163397470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).