(2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile

C10H10ClNOS — CID 81122963

IUPAC(2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1sccc1OC
InChIInChI=1S/C10H10ClNOS/c1-3-7(6-12)9(11)10-8(13-2)4-5-14-10/h4-5H,3H2,1-2H3/b9-7-
InChIKeyQOWSCQTVDWXHQG-CLFYSBASSA-N
MW227.72 g/mol
LogP3.64
Rot. Bonds3

About (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile

(2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile (PubChem CID 81122963) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile
PubChem CID81122963
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name(2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1sccc1OC
InChIInChI=1S/C10H10ClNOS/c1-3-7(6-12)9(11)10-8(13-2)4-5-14-10/h4-5H,3H2,1-2H3/b9-7-
InChIKeyQOWSCQTVDWXHQG-CLFYSBASSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile
CID 81122862
1-(3-methoxythiophen-2-yl)butan-1-one
CID 81118922
2-[chloro-(4-iodophenyl)methylidene]butanenitrile
CID 76922680
N-(1-chloro-2-methylbutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 114303689
potassium 3-methoxythiophene-2-carboxylate
CID 172727491
N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide
CID 106253944
N-(3-chloro-2,2-dimethylpropyl)-3-methoxythiophene-2-carboxamide
CID 115364635
2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
CID 76922579
N-(2-cyanoethyl)-N-cyclopropyl-3-methoxythiophene-2-carboxamide
CID 78998920
N-(2-cyanoethyl)-3-methoxy-N-phenylthiophene-2-carboxamide
CID 78964493
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297
pent-4-yn-2-yl 3-methoxythiophene-2-carboxylate
CID 71974764

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile?
The IUPAC name of (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile (CID 81122963) is (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile is CC/C(C#N)=C(/Cl)c1sccc1OC.
What is the InChIKey of (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile?
The InChIKey is QOWSCQTVDWXHQG-CLFYSBASSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-3-7(6-12)9(11)10-8(13-2)4-5-14-10/h4-5H,3H2,1-2H3/b9-7-.
What are the key properties of (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile?
(2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile has a molecular weight of 227.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile is sourced from PubChem (CID 81122963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).