6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile

C10H9N3 — CID 146594044

IUPAC6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile
SMILESCC1=CC=C2C(C=C1)N=CN2C#N
InChIInChI=1S/C10H9N3/c1-8-2-4-9-10(5-3-8)13(6-11)7-12-9/h2-5,7,9H,1H3
InChIKeySEYLMHDLGNMWBX-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.58
Rot. Bonds

About 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile

6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile (PubChem CID 146594044) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile
PubChem CID146594044
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile
SMILESCC1=CC=C2C(C=C1)N=CN2C#N
InChIInChI=1S/C10H9N3/c1-8-2-4-9-10(5-3-8)13(6-11)7-12-9/h2-5,7,9H,1H3
InChIKeySEYLMHDLGNMWBX-UHFFFAOYSA-N
XLogP1.58
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile?
The IUPAC name of 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile (CID 146594044) is 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile.
What is the SMILES notation for 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile?
The canonical SMILES for 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile is CC1=CC=C2C(C=C1)N=CN2C#N.
What is the InChIKey of 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile?
The InChIKey is SEYLMHDLGNMWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-8-2-4-9-10(5-3-8)13(6-11)7-12-9/h2-5,7,9H,1H3.
What are the key properties of 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile?
6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile is sourced from PubChem (CID 146594044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).