5-chloro-4-iminocyclohex-2-ene-1-carbonitrile

C7H7ClN2 — CID 90727478

IUPAC5-chloro-4-iminocyclohex-2-ene-1-carbonitrile
SMILES[H]/N=C1\C=CC(C#N)CC1Cl
InChIInChI=1S/C7H7ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-2,5-6,10H,3H2/b10-7+
InChIKeyGZVHMNBROFGRKQ-JXMROGBWSA-N
MW154.60 g/mol
LogP1.71
Rot. Bonds

About 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile

5-chloro-4-iminocyclohex-2-ene-1-carbonitrile (PubChem CID 90727478) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-iminocyclohex-2-ene-1-carbonitrile
PubChem CID90727478
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name5-chloro-4-iminocyclohex-2-ene-1-carbonitrile
SMILES[H]/N=C1\C=CC(C#N)CC1Cl
InChIInChI=1S/C7H7ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-2,5-6,10H,3H2/b10-7+
InChIKeyGZVHMNBROFGRKQ-JXMROGBWSA-N
XLogP1.71
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
The IUPAC name of 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile (CID 90727478) is 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile is [H]/N=C1\C=CC(C#N)CC1Cl.
What is the InChIKey of 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
The InChIKey is GZVHMNBROFGRKQ-JXMROGBWSA-N. The full InChI is InChI=1S/C7H7ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-2,5-6,10H,3H2/b10-7+.
What are the key properties of 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
5-chloro-4-iminocyclohex-2-ene-1-carbonitrile has a molecular weight of 154.60 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-iminocyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 90727478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).