4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile

C13H14ClNO — CID 117343961

IUPAC4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
SMILESCOc1c(C#N)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C13H14ClNO/c1-16-13-10(8-15)7-9-5-3-2-4-6-11(9)12(13)14/h7H,2-6H2,1H3
InChIKeyNRGJTXIDLFWHPZ-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.49
Rot. Bonds1

About 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile

4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile (PubChem CID 117343961) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
PubChem CID117343961
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
SMILESCOc1c(C#N)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C13H14ClNO/c1-16-13-10(8-15)7-9-5-3-2-4-6-11(9)12(13)14/h7H,2-6H2,1H3
InChIKeyNRGJTXIDLFWHPZ-UHFFFAOYSA-N
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-Chloro-4-methoxyphenyl)benzonitrile
CID 83394311
4-Chloro-3-methoxy-1,2-dimethyl-5-(trifluoromethyl)benzene
CID 156160468
3-Chloro-4-(chloromethyl)-6-fluoro-2-methoxybenzonitrile
CID 176205196
4-Chloro-3-propoxy-8-(trifluoromethyl)-5,6-dihydronaphthalene-2-carbonitrile
CID 178066464
4-Chloro-5-(2,3,5-trimethylphenoxy)benzene-1,2-dicarbonitrile
CID 86061965
4-{(3,4'-Dimethyl[1,1'-biphenyl]-4-yl)oxy}-5-chlorophthalonitrile
CID 172636192
2-(3-Chloro-5-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783003
2-(5-Chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile
CID 84783036
2-(5-Chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
CID 84791709
3-(5-Chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
CID 84791711
2-(5-Chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile
CID 84801158
2-[3-Chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84803783

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The IUPAC name of 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile (CID 117343961) is 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile.
What is the SMILES notation for 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The canonical SMILES for 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile is COc1c(C#N)cc2c(c1Cl)CCCCC2.
What is the InChIKey of 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The InChIKey is NRGJTXIDLFWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-16-13-10(8-15)7-9-5-3-2-4-6-11(9)12(13)14/h7H,2-6H2,1H3.
What are the key properties of 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile is sourced from PubChem (CID 117343961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).