7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile

C22H18N2 — CID 86068708

IUPAC7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
SMILESCC1=CC=c2cc(C#N)c(C#N)cc2=C2C=CC(C(C)C)=CC=C12
InChIInChI=1S/C22H18N2/c1-14(2)16-6-8-20-15(3)4-5-17-10-18(12-23)19(13-24)11-22(17)21(20)9-7-16/h4-11,14H,1-3H3
InChIKeyKQCOFNLTFBDTNK-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.40
Rot. Bonds1

About 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile

7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile (PubChem CID 86068708) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
PubChem CID86068708
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
SMILESCC1=CC=c2cc(C#N)c(C#N)cc2=C2C=CC(C(C)C)=CC=C12
InChIInChI=1S/C22H18N2/c1-14(2)16-6-8-20-15(3)4-5-17-10-18(12-23)19(13-24)11-22(17)21(20)9-7-16/h4-11,14H,1-3H3
InChIKeyKQCOFNLTFBDTNK-UHFFFAOYSA-N
XLogP3.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The IUPAC name of 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile (CID 86068708) is 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile.
What is the SMILES notation for 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The canonical SMILES for 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile is CC1=CC=c2cc(C#N)c(C#N)cc2=C2C=CC(C(C)C)=CC=C12.
What is the InChIKey of 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The InChIKey is KQCOFNLTFBDTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-14(2)16-6-8-20-15(3)4-5-17-10-18(12-23)19(13-24)11-22(17)21(20)9-7-16/h4-11,14H,1-3H3.
What are the key properties of 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile is sourced from PubChem (CID 86068708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).