(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile

C18H14ClN3O — CID 12614752

IUPAC(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile
SMILESN#C/C(C(=O)c1ccccc1Cl)=C(/Nc1ccccc1)N1CC1
InChIInChI=1S/C18H14ClN3O/c19-16-9-5-4-8-14(16)17(23)15(12-20)18(22-10-11-22)21-13-6-2-1-3-7-13/h1-9,21H,10-11H2/b18-15+
InChIKeyTZRZWUVQSPULCI-OBGWFSINSA-N
MW323.78 g/mol
LogP3.69
Rot. Bonds5

About (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile

(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile (PubChem CID 12614752) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile
PubChem CID12614752
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile
SMILESN#C/C(C(=O)c1ccccc1Cl)=C(/Nc1ccccc1)N1CC1
InChIInChI=1S/C18H14ClN3O/c19-16-9-5-4-8-14(16)17(23)15(12-20)18(22-10-11-22)21-13-6-2-1-3-7-13/h1-9,21H,10-11H2/b18-15+
InChIKeyTZRZWUVQSPULCI-OBGWFSINSA-N
XLogP3.69
TPSA55.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
CID 85420928
methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
CID 3005089
2-(2-chlorophenyl)-2-oxo-N-phenylacetamide
CID 123578791
2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 2819091
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
4-(2,6-dichlorophenyl)-N-phenylpiperazine-1-carboxamide
CID 113080443
N-[1-(2-chlorophenyl)ethenyl]aniline
CID 155122535
4-[(2-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324372
N-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883239
2,3-dichloro-N-phenylbenzamide
CID 7732866
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile (CID 12614752) is (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile is N#C/C(C(=O)c1ccccc1Cl)=C(/Nc1ccccc1)N1CC1.
What is the InChIKey of (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile?
The InChIKey is TZRZWUVQSPULCI-OBGWFSINSA-N. The full InChI is InChI=1S/C18H14ClN3O/c19-16-9-5-4-8-14(16)17(23)15(12-20)18(22-10-11-22)21-13-6-2-1-3-7-13/h1-9,21H,10-11H2/b18-15+.
What are the key properties of (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile?
(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile has a molecular weight of 323.78 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 12614752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).