9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile

C12H13NO — CID 82241028

IUPAC9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESCc1cccc2c1OCCCC2C#N
InChIInChI=1S/C12H13NO/c1-9-4-2-6-11-10(8-13)5-3-7-14-12(9)11/h2,4,6,10H,3,5,7H2,1H3
InChIKeyALLSHOVKBCQMPR-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.77
Rot. Bonds

About 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile

9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (PubChem CID 82241028) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
PubChem CID82241028
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESCc1cccc2c1OCCCC2C#N
InChIInChI=1S/C12H13NO/c1-9-4-2-6-11-10(8-13)5-3-7-14-12(9)11/h2,4,6,10H,3,5,7H2,1H3
InChIKeyALLSHOVKBCQMPR-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopentane-1-carbonitrile
CID 62963660
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43756033
(4S)-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 15420539
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43765820
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
(4R)-8-methyl-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 75412145
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol
CID 93282055
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The IUPAC name of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (CID 82241028) is 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is Cc1cccc2c1OCCCC2C#N.
What is the InChIKey of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The InChIKey is ALLSHOVKBCQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-4-2-6-11-10(8-13)5-3-7-14-12(9)11/h2,4,6,10H,3,5,7H2,1H3.
What are the key properties of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82241028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).