(3Z)-3-(1-chloroethylidene)hept-5-en-2-imine

C9H14ClN — CID 123935829

IUPAC(3Z)-3-(1-chloroethylidene)hept-5-en-2-imine
SMILES[H]/N=C(C)/C(CC=CC)=C(/C)Cl
InChIInChI=1S/C9H14ClN/c1-4-5-6-9(7(2)10)8(3)11/h4-5,11H,6H2,1-3H3/b5-4?,9-7-,11-8+
InChIKeyBVGKQMUZRZVEQM-IVSUAXICSA-N
MW171.67 g/mol
LogP3.51
Rot. Bonds3

About (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine

(3Z)-3-(1-chloroethylidene)hept-5-en-2-imine (PubChem CID 123935829) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine.

Molecular Properties

Compound Name(3Z)-3-(1-chloroethylidene)hept-5-en-2-imine
PubChem CID123935829
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name(3Z)-3-(1-chloroethylidene)hept-5-en-2-imine
SMILES[H]/N=C(C)/C(CC=CC)=C(/C)Cl
InChIInChI=1S/C9H14ClN/c1-4-5-6-9(7(2)10)8(3)11/h4-5,11H,6H2,1-3H3/b5-4?,9-7-,11-8+
InChIKeyBVGKQMUZRZVEQM-IVSUAXICSA-N
XLogP3.51
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-hept-2-en-4-imine
CID 20315733
6-Methyl-3-propan-2-ylidenehept-5-en-2-imine
CID 21319963
2-Ethylcyclohexa-2,5-diene-1,4-diimine
CID 69932958
2,3-Bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-diimine
CID 70006995
(2-Methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride
CID 87948862
(4Z,6Z)-3-methylideneocta-4,6-dien-2-imine
CID 88953849
(4Z)-2-methylhepta-1,4,6-trien-3-imine
CID 88966253
(2E,5Z,9Z)-2,5,9-trimethylcyclododeca-2,5,9-trien-1-imine
CID 89038331
(6E)-6-(1-chloroprop-2-enylidene)cyclohexa-2,4-dien-1-imine
CID 89086016
(Z)-hept-2-en-4-imine
CID 89155423
(5Z)-4-methylidenehepta-1,5-dien-3-imine
CID 89232449
(5Z)-5-methyl-4-propan-2-ylidenehepta-1,5-dien-3-imine
CID 89351746

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine?
The IUPAC name of (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine (CID 123935829) is (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine.
What is the SMILES notation for (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine?
The canonical SMILES for (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine is [H]/N=C(C)/C(CC=CC)=C(/C)Cl.
What is the InChIKey of (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine?
The InChIKey is BVGKQMUZRZVEQM-IVSUAXICSA-N. The full InChI is InChI=1S/C9H14ClN/c1-4-5-6-9(7(2)10)8(3)11/h4-5,11H,6H2,1-3H3/b5-4?,9-7-,11-8+.
What are the key properties of (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine?
(3Z)-3-(1-chloroethylidene)hept-5-en-2-imine has a molecular weight of 171.67 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-chloroethylidene)hept-5-en-2-imine is sourced from PubChem (CID 123935829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).