2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile

C21H14ClN3O2 — CID 132581046

IUPAC2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
SMILESCOc1ccc(C2C(c3cc(=O)[nH]c4cc(Cl)ccc34)C2(C#N)C#N)cc1
InChIInChI=1S/C21H14ClN3O2/c1-27-14-5-2-12(3-6-14)19-20(21(19,10-23)11-24)16-9-18(26)25-17-8-13(22)4-7-15(16)17/h2-9,19-20H,1H3,(H,25,26)
InChIKeyMTSZSGRIAXSWKI-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.10
Rot. Bonds3

About 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile

2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 132581046) has the molecular formula C21H14ClN3O2 and a molecular weight of 375.82 g/mol. Its IUPAC name is 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
PubChem CID132581046
Molecular FormulaC21H14ClN3O2
Molecular Weight375.82 g/mol
Exact Mass375.08
IUPAC Name2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
SMILESCOc1ccc(C2C(c3cc(=O)[nH]c4cc(Cl)ccc34)C2(C#N)C#N)cc1
InChIInChI=1S/C21H14ClN3O2/c1-27-14-5-2-12(3-6-14)19-20(21(19,10-23)11-24)16-9-18(26)25-17-8-13(22)4-7-15(16)17/h2-9,19-20H,1H3,(H,25,26)
InChIKeyMTSZSGRIAXSWKI-UHFFFAOYSA-N
XLogP4.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile (CID 132581046) is 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile is COc1ccc(C2C(c3cc(=O)[nH]c4cc(Cl)ccc34)C2(C#N)C#N)cc1.
What is the InChIKey of 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is MTSZSGRIAXSWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2/c1-27-14-5-2-12(3-6-14)19-20(21(19,10-23)11-24)16-9-18(26)25-17-8-13(22)4-7-15(16)17/h2-9,19-20H,1H3,(H,25,26).
What are the key properties of 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 375.82 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 132581046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).