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

C7H10ClN3 — CID 175381680

IUPAC6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane
SMILESN.N#CC1C=CC=CC1(N)Cl
InChIInChI=1S/C7H7ClN2.H3N/c8-7(10)4-2-1-3-6(7)5-9;/h1-4,6H,10H2;1H3
InChIKeyNPYZZPCRRFXSDA-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.31
Rot. Bonds

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

6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane (PubChem CID 175381680) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane.

Molecular Properties

Compound Name6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane
PubChem CID175381680
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane
SMILESN.N#CC1C=CC=CC1(N)Cl
InChIInChI=1S/C7H7ClN2.H3N/c8-7(10)4-2-1-3-6(7)5-9;/h1-4,6H,10H2;1H3
InChIKeyNPYZZPCRRFXSDA-UHFFFAOYSA-N
XLogP1.31
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;azane?
The IUPAC name of 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane (CID 175381680) is 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane.
What is the SMILES notation for 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane?
The canonical SMILES for 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane is N.N#CC1C=CC=CC1(N)Cl.
What is the InChIKey of 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane?
The InChIKey is NPYZZPCRRFXSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2.H3N/c8-7(10)4-2-1-3-6(7)5-9;/h1-4,6H,10H2;1H3.
What are the key properties of 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane?
6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane has a molecular weight of 171.63 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-chlorocyclohexa-2,4-diene-1-carbonitrile;azane is sourced from PubChem (CID 175381680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).