6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile

C8H4ClNO — CID 45120034

IUPAC6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#Cc1ccccc(Cl)c1=O
InChIInChI=1S/C8H4ClNO/c9-7-4-2-1-3-6(5-10)8(7)11/h1-4H
InChIKeyAMHLTWXHMJFYTM-UHFFFAOYSA-N
MW165.58 g/mol
LogP1.57
Rot. Bonds

About 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile

6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 45120034) has the molecular formula C8H4ClNO and a molecular weight of 165.58 g/mol. Its IUPAC name is 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID45120034
Molecular FormulaC8H4ClNO
Molecular Weight165.58 g/mol
Exact Mass165.00
IUPAC Name6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#Cc1ccccc(Cl)c1=O
InChIInChI=1S/C8H4ClNO/c9-7-4-2-1-3-6(5-10)8(7)11/h1-4H
InChIKeyAMHLTWXHMJFYTM-UHFFFAOYSA-N
XLogP1.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2,7-dichlorocyclohepta-2,4,6-trien-1-one
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7-oxocyclohepta-1,3,5-triene-1-carbonitrile
CID 582961
benzene-1,2-dicarbonitrile;dihydrochloride
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CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
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CID 15643699
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile (CID 45120034) is 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile is N#Cc1ccccc(Cl)c1=O.
What is the InChIKey of 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is AMHLTWXHMJFYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO/c9-7-4-2-1-3-6(5-10)8(7)11/h1-4H.
What are the key properties of 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 165.58 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 45120034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).