6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile

C7H7ClN2 — CID 68520243

IUPAC6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(N)Cl
InChIInChI=1S/C7H7ClN2/c8-7(10)4-2-1-3-6(7)5-9/h1-4,6H,10H2
InChIKeyVFWUIJZUHZCRGF-UHFFFAOYSA-N
MW154.60 g/mol
LogP1.15
Rot. Bonds

About 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile

6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 68520243) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID68520243
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(N)Cl
InChIInChI=1S/C7H7ClN2/c8-7(10)4-2-1-3-6(7)5-9/h1-4,6H,10H2
InChIKeyVFWUIJZUHZCRGF-UHFFFAOYSA-N
XLogP1.15
TPSA49.81 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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile (CID 68520243) is 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC=CC1(N)Cl.
What is the InChIKey of 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is VFWUIJZUHZCRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2/c8-7(10)4-2-1-3-6(7)5-9/h1-4,6H,10H2.
What are the key properties of 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile?
6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 154.60 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 68520243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).