N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride

C12H12Cl2N2O — CID 12618866

IUPACN-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride
SMILESO=C(/N=C(\Cl)N1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H12Cl2N2O/c13-10-5-3-9(4-6-10)11(17)15-12(14)16-7-1-2-8-16/h3-6H,1-2,7-8H2/b15-12+
InChIKeyQWAGYKRLVSEOQI-NTCAYCPXSA-N
MW271.15 g/mol
LogP3.17
Rot. Bonds1

About N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride

N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride (PubChem CID 12618866) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride.

Molecular Properties

Compound NameN-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride
PubChem CID12618866
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC NameN-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride
SMILESO=C(/N=C(\Cl)N1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H12Cl2N2O/c13-10-5-3-9(4-6-10)11(17)15-12(14)16-7-1-2-8-16/h3-6H,1-2,7-8H2/b15-12+
InChIKeyQWAGYKRLVSEOQI-NTCAYCPXSA-N
XLogP3.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorobenzoyl)pyrrolidine-1-carboxamide
CID 6457135
(4-chlorophenyl)-piperidin-1-ylmethanethione
CID 617434
1-(4-chlorophenyl)-2-phenylimino-2-piperidin-1-ylethanone
CID 132544776
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
N-(4-chlorophenyl)-2-oxo-2-piperidin-1-ylethanehydrazonoyl chloride
CID 76545643
[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 42908642
1-[1-(4-chlorophenyl)-2-fluoroethenyl]pyrrolidine
CID 54560181
4-chloro-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 110286769
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one
CID 122389564
4-chloro-N-(3-methyl-1,3-thiazolidin-2-ylidene)benzamide
CID 10587097
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride?
The IUPAC name of N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride (CID 12618866) is N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride.
What is the SMILES notation for N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride?
The canonical SMILES for N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride is O=C(/N=C(\Cl)N1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride?
The InChIKey is QWAGYKRLVSEOQI-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c13-10-5-3-9(4-6-10)11(17)15-12(14)16-7-1-2-8-16/h3-6H,1-2,7-8H2/b15-12+.
What are the key properties of N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride?
N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride has a molecular weight of 271.15 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride is sourced from PubChem (CID 12618866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).