2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile

C14H13ClN2O — CID 91500110

IUPAC2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile
SMILESC/C(=N\C1CC1)C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12-13H,6-7H2,1H3/b17-9+
InChIKeyACTXEDUJAAWLTG-RQZCQDPDSA-N
MW260.72 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile

2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile (PubChem CID 91500110) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile
PubChem CID91500110
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile
SMILESC/C(=N\C1CC1)C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12-13H,6-7H2,1H3/b17-9+
InChIKeyACTXEDUJAAWLTG-RQZCQDPDSA-N
XLogP3.29
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile
CID 91500631
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449789
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19817673
2-cyano-N-cyclohexyl-3-(4-fluorophenyl)-3-oxopropanamide
CID 51086390
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
CID 54399848
(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile
CID 22138583
(2R)-2-cyano-N-cyclohexyl-3-(3,5-dichlorophenyl)-3-oxopropanamide
CID 98431549

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile?
The IUPAC name of 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile (CID 91500110) is 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile is C/C(=N\C1CC1)C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile?
The InChIKey is ACTXEDUJAAWLTG-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12-13H,6-7H2,1H3/b17-9+.
What are the key properties of 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile?
2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile has a molecular weight of 260.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile is sourced from PubChem (CID 91500110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).