7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile

C13H14ClNO — CID 82243370

IUPAC7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESCc1cc2c(c(C)c1Cl)C(C#N)CCCO2
InChIInChI=1S/C13H14ClNO/c1-8-6-11-12(9(2)13(8)14)10(7-15)4-3-5-16-11/h6,10H,3-5H2,1-2H3
InChIKeyWDJGQGHOBKWBQF-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.74
Rot. Bonds

About 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile

7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (PubChem CID 82243370) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
PubChem CID82243370
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESCc1cc2c(c(C)c1Cl)C(C#N)CCCO2
InChIInChI=1S/C13H14ClNO/c1-8-6-11-12(9(2)13(8)14)10(7-15)4-3-5-16-11/h6,10H,3-5H2,1-2H3
InChIKeyWDJGQGHOBKWBQF-UHFFFAOYSA-N
XLogP3.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43175689
7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82241513
6-chloro-N-ethyl-5,7-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 43512713
7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 79017954
6-chloro-5,7-dimethyl-N-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-amine
CID 82461710
9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82241028
7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82245030
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 79017605
6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82242134
2-[(6-chloro-4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
CID 82187021
6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43621794

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The IUPAC name of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (CID 82243370) is 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is Cc1cc2c(c(C)c1Cl)C(C#N)CCCO2.
What is the InChIKey of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The InChIKey is WDJGQGHOBKWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8-6-11-12(9(2)13(8)14)10(7-15)4-3-5-16-11/h6,10H,3-5H2,1-2H3.
What are the key properties of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82243370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).