1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile

C14H18N2 — CID 177024352

IUPAC1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile
SMILESCc1nc(C)c2c(c1C#N)CCCCC2C
InChIInChI=1S/C14H18N2/c1-9-6-4-5-7-12-13(8-15)10(2)16-11(3)14(9)12/h9H,4-7H2,1-3H3
InChIKeyDBWKUBIGBBMKIZ-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.40
Rot. Bonds

About 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile

1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile (PubChem CID 177024352) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile
PubChem CID177024352
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile
SMILESCc1nc(C)c2c(c1C#N)CCCCC2C
InChIInChI=1S/C14H18N2/c1-9-6-4-5-7-12-13(8-15)10(2)16-11(3)14(9)12/h9H,4-7H2,1-3H3
InChIKeyDBWKUBIGBBMKIZ-UHFFFAOYSA-N
XLogP3.40
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile?
The IUPAC name of 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile (CID 177024352) is 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile?
The canonical SMILES for 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile is Cc1nc(C)c2c(c1C#N)CCCCC2C.
What is the InChIKey of 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile?
The InChIKey is DBWKUBIGBBMKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-9-6-4-5-7-12-13(8-15)10(2)16-11(3)14(9)12/h9H,4-7H2,1-3H3.
What are the key properties of 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile?
1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile has a molecular weight of 214.31 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 177024352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).