N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine

C7H10ClN — CID 123892997

IUPACN-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine
SMILESC=C(Cl)/C(C)=C\N=C\C
InChIInChI=1S/C7H10ClN/c1-4-9-5-6(2)7(3)8/h4-5H,3H2,1-2H3/b6-5-,9-4+
InChIKeyVSDRVXCNYVFPMF-CXBDEZGUSA-N
MW143.62 g/mol
LogP2.73
Rot. Bonds2

About N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine

N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine (PubChem CID 123892997) has the molecular formula C7H10ClN and a molecular weight of 143.62 g/mol. Its IUPAC name is N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine
PubChem CID123892997
Molecular FormulaC7H10ClN
Molecular Weight143.62 g/mol
Exact Mass143.05
IUPAC NameN-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine
SMILESC=C(Cl)/C(C)=C\N=C\C
InChIInChI=1S/C7H10ClN/c1-4-9-5-6(2)7(3)8/h4-5H,3H2,1-2H3/b6-5-,9-4+
InChIKeyVSDRVXCNYVFPMF-CXBDEZGUSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.62
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorobuta-1,3-dienyl)ethanimine
CID 123742417
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
N-ethylidene-N'-prop-1-en-2-ylmethanimidamide
CID 130351047
N-(2-fluoroprop-1-enyl)ethanimine
CID 123691073
2-bromo-3-chlorobuta-1,3-diene
CID 12636267
N-[(1E,3E,4Z,6Z)-3-ethylidene-2-methylocta-1,4,6-trienyl]ethanimine
CID 156544011
(Z)-N-ethenyl-N'-ethylidene-2-methylprop-2-ene-1,3-diimine
CID 147153115
(Z)-3-methyl-N-prop-1-en-2-ylpent-3-en-2-imine
CID 142024841
N-[(3Z)-2-chloropenta-1,3-dien-3-yl]methanimine
CID 154656713
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(3Z)-2-bromo-3-methylpenta-1,3-diene;ethene
CID 144646634
(Z,2E)-2-[(ethylideneamino)methylidene]-3-methylpent-3-enenitrile
CID 163758840

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine (CID 123892997) is N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine is C=C(Cl)/C(C)=C\N=C\C.
What is the InChIKey of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine?
The InChIKey is VSDRVXCNYVFPMF-CXBDEZGUSA-N. The full InChI is InChI=1S/C7H10ClN/c1-4-9-5-6(2)7(3)8/h4-5H,3H2,1-2H3/b6-5-,9-4+.
What are the key properties of N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine?
N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine has a molecular weight of 143.62 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 123892997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).