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

C7H7ClN2 — CID 123854491

IUPAC2-chloro-4-iminocyclohex-2-ene-1-carbonitrile
SMILES[H]/N=C1/C=C(Cl)C(C#N)CC1
InChIInChI=1S/C7H7ClN2/c8-7-3-6(10)2-1-5(7)4-9/h3,5,10H,1-2H2/b10-6+
InChIKeyAKDDWDTYDIHSLQ-UXBLZVDNSA-N
MW154.60 g/mol
LogP2.06
Rot. Bonds

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

2-chloro-4-iminocyclohex-2-ene-1-carbonitrile (PubChem CID 123854491) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-iminocyclohex-2-ene-1-carbonitrile
PubChem CID123854491
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name2-chloro-4-iminocyclohex-2-ene-1-carbonitrile
SMILES[H]/N=C1/C=C(Cl)C(C#N)CC1
InChIInChI=1S/C7H7ClN2/c8-7-3-6(10)2-1-5(7)4-9/h3,5,10H,1-2H2/b10-6+
InChIKeyAKDDWDTYDIHSLQ-UXBLZVDNSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-4-iminocyclohex-2-ene-1-carbonitrile
CID 90727478
4-Iminocyclohex-2-ene-1-carbonitrile
CID 123941961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
The IUPAC name of 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile (CID 123854491) is 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile is [H]/N=C1/C=C(Cl)C(C#N)CC1.
What is the InChIKey of 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
The InChIKey is AKDDWDTYDIHSLQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C7H7ClN2/c8-7-3-6(10)2-1-5(7)4-9/h3,5,10H,1-2H2/b10-6+.
What are the key properties of 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile?
2-chloro-4-iminocyclohex-2-ene-1-carbonitrile has a molecular weight of 154.60 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iminocyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 123854491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).