7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile

C10H10N2 — CID 123390359

IUPAC7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile
SMILESCC(C)C1=CC=C(C#N)C=C=N1
InChIInChI=1S/C10H10N2/c1-8(2)10-4-3-9(7-11)5-6-12-10/h3-5,8H,1-2H3
InChIKeyCRYQJNAYSVCPGI-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.22
Rot. Bonds1

About 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile

7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile (PubChem CID 123390359) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile.

Molecular Properties

Compound Name7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile
PubChem CID123390359
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile
SMILESCC(C)C1=CC=C(C#N)C=C=N1
InChIInChI=1S/C10H10N2/c1-8(2)10-4-3-9(7-11)5-6-12-10/h3-5,8H,1-2H3
InChIKeyCRYQJNAYSVCPGI-UHFFFAOYSA-N
XLogP2.22
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile?
The IUPAC name of 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile (CID 123390359) is 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile.
What is the SMILES notation for 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile?
The canonical SMILES for 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile is CC(C)C1=CC=C(C#N)C=C=N1.
What is the InChIKey of 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile?
The InChIKey is CRYQJNAYSVCPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-8(2)10-4-3-9(7-11)5-6-12-10/h3-5,8H,1-2H3.
What are the key properties of 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile?
7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile has a molecular weight of 158.20 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile is sourced from PubChem (CID 123390359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).