(Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine

C12H14ClN — CID 166809217

IUPAC(Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine
SMILESC/N=C/C=C\CC1=CC=C(Cl)CC=C1
InChIInChI=1S/C12H14ClN/c1-14-10-3-2-5-11-6-4-7-12(13)9-8-11/h2-4,6,8-10H,5,7H2,1H3/b3-2-,14-10+
InChIKeyYZIPHKGXTZWOMN-ULEFIBGZSA-N
MW207.70 g/mol
LogP3.64
Rot. Bonds3

About (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine

(Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine (PubChem CID 166809217) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine
PubChem CID166809217
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name(Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine
SMILESC/N=C/C=C\CC1=CC=C(Cl)CC=C1
InChIInChI=1S/C12H14ClN/c1-14-10-3-2-5-11-6-4-7-12(13)9-8-11/h2-4,6,8-10H,5,7H2,1H3/b3-2-,14-10+
InChIKeyYZIPHKGXTZWOMN-ULEFIBGZSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 90352621
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CID 91495385
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CID 118033199
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CID 122535096
CID 122535096

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine?
The IUPAC name of (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine (CID 166809217) is (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine.
What is the SMILES notation for (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine?
The canonical SMILES for (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine is C/N=C/C=C\CC1=CC=C(Cl)CC=C1.
What is the InChIKey of (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine?
The InChIKey is YZIPHKGXTZWOMN-ULEFIBGZSA-N. The full InChI is InChI=1S/C12H14ClN/c1-14-10-3-2-5-11-6-4-7-12(13)9-8-11/h2-4,6,8-10H,5,7H2,1H3/b3-2-,14-10+.
What are the key properties of (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine?
(Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine has a molecular weight of 207.70 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine is sourced from PubChem (CID 166809217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).