5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile

C10H6ClNO — CID 82125634

IUPAC5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile
SMILESN#CC1CC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C10H6ClNO/c11-7-1-2-8-6(5-12)3-10(13)9(8)4-7/h1-2,4,6H,3H2
InChIKeyBNDKLNLZHZWEFD-UHFFFAOYSA-N
MW191.62 g/mol
LogP2.53
Rot. Bonds

About 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile

5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile (PubChem CID 82125634) has the molecular formula C10H6ClNO and a molecular weight of 191.62 g/mol. Its IUPAC name is 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile
PubChem CID82125634
Molecular FormulaC10H6ClNO
Molecular Weight191.62 g/mol
Exact Mass191.01
IUPAC Name5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile
SMILESN#CC1CC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C10H6ClNO/c11-7-1-2-8-6(5-12)3-10(13)9(8)4-7/h1-2,4,6H,3H2
InChIKeyBNDKLNLZHZWEFD-UHFFFAOYSA-N
XLogP2.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
CID 89287069
3-(4-chloro-2-methoxyphenyl)-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 134982327
(2R)-6-chloro-2-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 6925766
(3S)-5-chloro-3-(2-fluorophenyl)-2,3-dihydroinden-1-one
CID 129390835
(3S)-3-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 125481519
bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
CID 158723516
6-chloro-2-(3-chloro-2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114672674
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one
CID 114672894
3-chloro-7-(methylamino)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 54217358
5-chloro-3-(4-fluorophenyl)-2,3-dihydroinden-1-one
CID 102058464
6-chloro-2-(3,5-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672721

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile?
The IUPAC name of 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile (CID 82125634) is 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile.
What is the SMILES notation for 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile?
The canonical SMILES for 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile is N#CC1CC(=O)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile?
The InChIKey is BNDKLNLZHZWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO/c11-7-1-2-8-6(5-12)3-10(13)9(8)4-7/h1-2,4,6H,3H2.
What are the key properties of 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile?
5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile has a molecular weight of 191.62 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-oxo-1,2-dihydroindene-1-carbonitrile is sourced from PubChem (CID 82125634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).