1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile

C9H6ClNOS — CID 116920817

IUPAC1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C9H6ClNOS/c10-7-2-1-6(13-7)8(12)9(5-11)3-4-9/h1-2H,3-4H2
InChIKeyPCCQXNOECYDLHI-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.89
Rot. Bonds2

About 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile

1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile (PubChem CID 116920817) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile
PubChem CID116920817
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C9H6ClNOS/c10-7-2-1-6(13-7)8(12)9(5-11)3-4-9/h1-2H,3-4H2
InChIKeyPCCQXNOECYDLHI-UHFFFAOYSA-N
XLogP2.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile (CID 116920817) is 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile is N#CC1(C(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile?
The InChIKey is PCCQXNOECYDLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-7-2-1-6(13-7)8(12)9(5-11)3-4-9/h1-2H,3-4H2.
What are the key properties of 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile?
1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile has a molecular weight of 211.67 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116920817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).