1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile

C7H4N2 — CID 71348404

IUPAC1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile
SMILESN#CC1=C=NC=CC=C1
InChIInChI=1S/C7H4N2/c8-5-7-3-1-2-4-9-6-7/h1-4H
InChIKeyWYOUGVKORSFPTP-UHFFFAOYSA-N
MW116.12 g/mol
LogP1.19
Rot. Bonds

About 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile

1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile (PubChem CID 71348404) has the molecular formula C7H4N2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile.

Molecular Properties

Compound Name1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile
PubChem CID71348404
Molecular FormulaC7H4N2
Molecular Weight116.12 g/mol
Exact Mass116.04
IUPAC Name1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile
SMILESN#CC1=C=NC=CC=C1
InChIInChI=1S/C7H4N2/c8-5-7-3-1-2-4-9-6-7/h1-4H
InChIKeyWYOUGVKORSFPTP-UHFFFAOYSA-N
XLogP1.19
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile?
The IUPAC name of 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile (CID 71348404) is 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile.
What is the SMILES notation for 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile?
The canonical SMILES for 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile is N#CC1=C=NC=CC=C1.
What is the InChIKey of 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile?
The InChIKey is WYOUGVKORSFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2/c8-5-7-3-1-2-4-9-6-7/h1-4H.
What are the key properties of 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile?
1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile has a molecular weight of 116.12 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacyclohepta-1,2,4,6-tetraene-3-carbonitrile is sourced from PubChem (CID 71348404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).