(3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine

C9H13NO — CID 123401870

IUPAC(3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=C)C(=C)OC
InChIInChI=1S/C9H13NO/c1-7(9(3)11-4)5-6-8(2)10/h5-6,10H,1,3H2,2,4H3/b6-5-,10-8+
InChIKeyURABUFPQCGQAKV-UGXDAERVSA-N
MW151.21 g/mol
LogP2.30
Rot. Bonds4

About (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine

(3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine (PubChem CID 123401870) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine.

Molecular Properties

Compound Name(3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine
PubChem CID123401870
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=C)C(=C)OC
InChIInChI=1S/C9H13NO/c1-7(9(3)11-4)5-6-8(2)10/h5-6,10H,1,3H2,2,4H3/b6-5-,10-8+
InChIKeyURABUFPQCGQAKV-UGXDAERVSA-N
XLogP2.30
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine?
The IUPAC name of (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine (CID 123401870) is (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine.
What is the SMILES notation for (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine?
The canonical SMILES for (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine is [H]/N=C(C)/C=C\C(=C)C(=C)OC.
What is the InChIKey of (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine?
The InChIKey is URABUFPQCGQAKV-UGXDAERVSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(9(3)11-4)5-6-8(2)10/h5-6,10H,1,3H2,2,4H3/b6-5-,10-8+.
What are the key properties of (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine?
(3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine has a molecular weight of 151.21 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-methoxy-5-methylidenehepta-3,6-dien-2-imine is sourced from PubChem (CID 123401870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).