1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile

C16H12Cl2N2O — CID 56958422

IUPAC1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile
SMILESC=C(C(C)=O)[C@@H](c1ccc(Cl)c(Cl)c1)n1cccc1C#N
InChIInChI=1S/C16H12Cl2N2O/c1-10(11(2)21)16(20-7-3-4-13(20)9-19)12-5-6-14(17)15(18)8-12/h3-8,16H,1H2,2H3/t16-/m0/s1
InChIKeyLWIXMVYZGFEHNA-INIZCTEOSA-N
MW319.19 g/mol
LogP4.40
Rot. Bonds4

About 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile

1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile (PubChem CID 56958422) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile
PubChem CID56958422
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile
SMILESC=C(C(C)=O)[C@@H](c1ccc(Cl)c(Cl)c1)n1cccc1C#N
InChIInChI=1S/C16H12Cl2N2O/c1-10(11(2)21)16(20-7-3-4-13(20)9-19)12-5-6-14(17)15(18)8-12/h3-8,16H,1H2,2H3/t16-/m0/s1
InChIKeyLWIXMVYZGFEHNA-INIZCTEOSA-N
XLogP4.40
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(2,3-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile
CID 56956922
1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile
CID 56958253
1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile
CID 114651433
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
N-(3-amino-4-chlorophenyl)-2-(2-cyanopyrrol-1-yl)propanamide
CID 114650376
1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
CID 12947421
1-(1-hydroxypropan-2-yl)pyrrole-2-carbonitrile
CID 126976021
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
2-(3,4-dichlorophenyl)-4,4-difluoro-3-oxopentanenitrile
CID 142535134
2-chloro-3-(3,4-dichlorophenyl)butanoic acid
CID 83662565
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile (CID 56958422) is 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile is C=C(C(C)=O)[C@@H](c1ccc(Cl)c(Cl)c1)n1cccc1C#N.
What is the InChIKey of 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile?
The InChIKey is LWIXMVYZGFEHNA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-10(11(2)21)16(20-7-3-4-13(20)9-19)12-5-6-14(17)15(18)8-12/h3-8,16H,1H2,2H3/t16-/m0/s1.
What are the key properties of 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile?
1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile has a molecular weight of 319.19 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-dichlorophenyl)-2-methylidene-3-oxobutyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 56958422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).