1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile

C10H14ClNO — CID 134922861

IUPAC1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile
SMILESCCCCCC1CC(Cl)(C#N)C1=O
InChIInChI=1S/C10H14ClNO/c1-2-3-4-5-8-6-10(11,7-12)9(8)13/h8H,2-6H2,1H3
InChIKeyZKDULUFPTBJTGG-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.66
Rot. Bonds4

About 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile

1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile (PubChem CID 134922861) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile
PubChem CID134922861
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile
SMILESCCCCCC1CC(Cl)(C#N)C1=O
InChIInChI=1S/C10H14ClNO/c1-2-3-4-5-8-6-10(11,7-12)9(8)13/h8H,2-6H2,1H3
InChIKeyZKDULUFPTBJTGG-UHFFFAOYSA-N
XLogP2.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-pentadecylcyclopropan-1-one
CID 70874004
4,4-diethyl-2-pentylcyclohexan-1-one
CID 175308154
1,1-dichloro-2-octylcyclopropane
CID 10799099
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
3-dodecyloxetan-2-one
CID 165020567
3-dodecylpiperidin-2-one
CID 67992079
2-decylcyclopentan-1-one
CID 12823821
(2R)-2-pentylcyclohexan-1-one
CID 86310435
(4R)-4-hexylcyclopentane-1,3-dione
CID 162980596
(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile
CID 98131483
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
(3R)-3-hexyloxolane-2,5-dione
CID 3084893

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile?
The IUPAC name of 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile (CID 134922861) is 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile is CCCCCC1CC(Cl)(C#N)C1=O.
What is the InChIKey of 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile?
The InChIKey is ZKDULUFPTBJTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO/c1-2-3-4-5-8-6-10(11,7-12)9(8)13/h8H,2-6H2,1H3.
What are the key properties of 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile?
1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile has a molecular weight of 199.68 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile is sourced from PubChem (CID 134922861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).