4-aminocyclohexa-1,5-diene-1-carbonitrile

C7H8N2 — CID 91284894

IUPAC4-aminocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC(N)C=C1
InChIInChI=1S/C7H8N2/c8-5-6-1-3-7(9)4-2-6/h1-3,7H,4,9H2
InChIKeyFPNOYVZVVHPRFN-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.72
Rot. Bonds

About 4-aminocyclohexa-1,5-diene-1-carbonitrile

4-aminocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 91284894) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 4-aminocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-aminocyclohexa-1,5-diene-1-carbonitrile
PubChem CID91284894
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name4-aminocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC(N)C=C1
InChIInChI=1S/C7H8N2/c8-5-6-1-3-7(9)4-2-6/h1-3,7H,4,9H2
InChIKeyFPNOYVZVVHPRFN-UHFFFAOYSA-N
XLogP0.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-aminocyclohexa-1,5-diene-1-carbonitrile (CID 91284894) is 4-aminocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-aminocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-aminocyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCC(N)C=C1.
What is the InChIKey of 4-aminocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is FPNOYVZVVHPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c8-5-6-1-3-7(9)4-2-6/h1-3,7H,4,9H2.
What are the key properties of 4-aminocyclohexa-1,5-diene-1-carbonitrile?
4-aminocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 120.15 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 91284894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).