7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile

C12H13NO — CID 101424758

IUPAC7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile
SMILESCc1ccc2c(c1C#N)CCCCO2
InChIInChI=1S/C12H13NO/c1-9-5-6-12-10(11(9)8-13)4-2-3-7-14-12/h5-6H,2-4,7H2,1H3
InChIKeyGBUQNZVVBSZDSY-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.58
Rot. Bonds

About 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile

7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile (PubChem CID 101424758) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile.

Molecular Properties

Compound Name7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile
PubChem CID101424758
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile
SMILESCc1ccc2c(c1C#N)CCCCO2
InChIInChI=1S/C12H13NO/c1-9-5-6-12-10(11(9)8-13)4-2-3-7-14-12/h5-6H,2-4,7H2,1H3
InChIKeyGBUQNZVVBSZDSY-UHFFFAOYSA-N
XLogP2.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile?
The IUPAC name of 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile (CID 101424758) is 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile.
What is the SMILES notation for 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile?
The canonical SMILES for 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile is Cc1ccc2c(c1C#N)CCCCO2.
What is the InChIKey of 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile?
The InChIKey is GBUQNZVVBSZDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-5-6-12-10(11(9)8-13)4-2-3-7-14-12/h5-6H,2-4,7H2,1H3.
What are the key properties of 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile?
7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile is sourced from PubChem (CID 101424758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).