2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile

C14H14ClNO4S — CID 64905376

IUPAC2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClNO4S/c1-20-13-3-2-10(15)6-11(13)12(7-16)14(17)9-4-5-21(18,19)8-9/h2-3,6,9,12H,4-5,8H2,1H3
InChIKeyQXDNBYDJMGFZOC-UHFFFAOYSA-N
MW327.79 g/mol
LogP1.96
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile

2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile (PubChem CID 64905376) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
PubChem CID64905376
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClNO4S/c1-20-13-3-2-10(15)6-11(13)12(7-16)14(17)9-4-5-21(18,19)8-9/h2-3,6,9,12H,4-5,8H2,1H3
InChIKeyQXDNBYDJMGFZOC-UHFFFAOYSA-N
XLogP1.96
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477472
3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43156965
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
2-(5-chloro-2-methoxyphenyl)-2-cyclopentylacetonitrile
CID 79019427
3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
CID 64905584
3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 64905176
2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905786
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 79978510
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile (CID 64905376) is 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile is COc1ccc(Cl)cc1C(C#N)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
The InChIKey is QXDNBYDJMGFZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S/c1-20-13-3-2-10(15)6-11(13)12(7-16)14(17)9-4-5-21(18,19)8-9/h2-3,6,9,12H,4-5,8H2,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile has a molecular weight of 327.79 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 64905376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).