1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile

C17H11ClN2O — CID 11630739

IUPAC1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)c2ccccc12
InChIInChI=1S/C17H11ClN2O/c1-10-11(2)20(17(21)14(10)9-19)16-8-7-15(18)12-5-3-4-6-13(12)16/h3-8H,2H2,1H3
InChIKeySDKMBMNVSCRBID-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.19
Rot. Bonds1

About 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile

1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (PubChem CID 11630739) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
PubChem CID11630739
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC Name1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)c2ccccc12
InChIInChI=1S/C17H11ClN2O/c1-10-11(2)20(17(21)14(10)9-19)16-8-7-15(18)12-5-3-4-6-13(12)16/h3-8H,2H2,1H3
InChIKeySDKMBMNVSCRBID-UHFFFAOYSA-N
XLogP4.19
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The IUPAC name of 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile (CID 11630739) is 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile.
What is the SMILES notation for 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The canonical SMILES for 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is C=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
The InChIKey is SDKMBMNVSCRBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O/c1-10-11(2)20(17(21)14(10)9-19)16-8-7-15(18)12-5-3-4-6-13(12)16/h3-8H,2H2,1H3.
What are the key properties of 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile?
1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile has a molecular weight of 294.74 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloronaphthalen-1-yl)-4-methyl-5-methylidene-2-oxopyrrole-3-carbonitrile is sourced from PubChem (CID 11630739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).