4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile

C7H7ClN2 — CID 89024268

IUPAC4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(N)=C(Cl)C1
InChIInChI=1S/C7H7ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-2,5H,3,10H2
InChIKeyDKNVSXLGFGGTJQ-UHFFFAOYSA-N
MW154.60 g/mol
LogP1.50
Rot. Bonds

About 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile

4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 89024268) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID89024268
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(N)=C(Cl)C1
InChIInChI=1S/C7H7ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-2,5H,3,10H2
InChIKeyDKNVSXLGFGGTJQ-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile (CID 89024268) is 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC(N)=C(Cl)C1.
What is the InChIKey of 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is DKNVSXLGFGGTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-2,5H,3,10H2.
What are the key properties of 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile?
4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 154.60 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chlorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 89024268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).