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

C11H10ClNO — CID 82241513

IUPAC7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESN#CC1CCCOc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO/c12-9-3-4-11-10(6-9)8(7-13)2-1-5-14-11/h3-4,6,8H,1-2,5H2
InChIKeyDKJVHHGTPAKCSZ-UHFFFAOYSA-N
MW207.66 g/mol
LogP3.12
Rot. Bonds

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

7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (PubChem CID 82241513) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
PubChem CID82241513
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESN#CC1CCCOc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO/c12-9-3-4-11-10(6-9)8(7-13)2-1-5-14-11/h3-4,6,8H,1-2,5H2
InChIKeyDKJVHHGTPAKCSZ-UHFFFAOYSA-N
XLogP3.12
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82245030
7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 64981565
N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
CID 110477139
6-chloro-3,4-dihydro-2H-chromen-4-ol
CID 15148408
1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
CID 82246990
(4S)-3,4-dihydro-2H-chromene-4-carbonitrile
CID 51669858
7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82243370
(6-chloro-3,4-dihydro-2H-chromen-4-yl)hydrazine
CID 53403029
2-(6-chloro-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 82078156
9-methyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82241028
1-(6-chloro-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 83909719
(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 108764745

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The IUPAC name of 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (CID 82241513) is 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is N#CC1CCCOc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The InChIKey is DKJVHHGTPAKCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c12-9-3-4-11-10(6-9)8(7-13)2-1-5-14-11/h3-4,6,8H,1-2,5H2.
What are the key properties of 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile has a molecular weight of 207.66 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82241513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).