(2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone

C14H13ClN2O — CID 59079484

IUPAC(2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone
SMILES[C-]#[N+]/C(C(=O)c1ccc(Cl)cc1)=C1\CCCN1C
InChIInChI=1S/C14H13ClN2O/c1-16-13(12-4-3-9-17(12)2)14(18)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,2H3/b13-12+
InChIKeyYNVDZBFGUOQWEE-OUKQBFOZSA-N
MW260.72 g/mol
LogP3.38
Rot. Bonds2

About (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone

(2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone (PubChem CID 59079484) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone
PubChem CID59079484
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name(2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone
SMILES[C-]#[N+]/C(C(=O)c1ccc(Cl)cc1)=C1\CCCN1C
InChIInChI=1S/C14H13ClN2O/c1-16-13(12-4-3-9-17(12)2)14(18)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,2H3/b13-12+
InChIKeyYNVDZBFGUOQWEE-OUKQBFOZSA-N
XLogP3.38
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone 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

(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile
CID 70576080
(4-amino-1-methyl-2,3-dihydropyrrol-5-yl)-(4-chlorophenyl)methanone
CID 70464224
4-chloro(13C)benzoic acid
CID 66995527
4-chlorobenzoic acid;fluoromethane
CID 174932068
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825593
[(3R,4S)-4-(4-chlorobenzoyl)-1-methylpyrrolidin-3-yl]-(4-chlorophenyl)methanone
CID 1484785
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
9-(4-chlorobenzoyl)-1-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one
CID 10266940
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone?
The IUPAC name of (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone (CID 59079484) is (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone?
The canonical SMILES for (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone is [C-]#[N+]/C(C(=O)c1ccc(Cl)cc1)=C1\CCCN1C.
What is the InChIKey of (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone?
The InChIKey is YNVDZBFGUOQWEE-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-16-13(12-4-3-9-17(12)2)14(18)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,2H3/b13-12+.
What are the key properties of (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone?
(2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone has a molecular weight of 260.72 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-chlorophenyl)-2-isocyano-2-(1-methylpyrrolidin-2-ylidene)ethanone is sourced from PubChem (CID 59079484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).