1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide

C12H14ClN3O3 — CID 43169162

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN3O3/c13-10-4-3-9(16(18)19)6-8(10)7-15-5-1-2-11(15)12(14)17/h3-4,6,11H,1-2,5,7H2,(H2,14,17)
InChIKeyIDNGHOLGWQPFKH-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.70
Rot. Bonds4

About 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide

1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 43169162) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID43169162
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN3O3/c13-10-4-3-9(16(18)19)6-8(10)7-15-5-1-2-11(15)12(14)17/h3-4,6,11H,1-2,5,7H2,(H2,14,17)
InChIKeyIDNGHOLGWQPFKH-UHFFFAOYSA-N
XLogP1.70
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide 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

(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 43349867
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylpiperidine
CID 62329976
4-[(2-amino-5-nitrophenyl)methyl]morpholine-3-carboxamide
CID 83095659
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 113335252
(2R)-1-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methyl]pyrrolidine-2-carboxamide
CID 46998192

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide (CID 43169162) is 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IDNGHOLGWQPFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-10-4-3-9(16(18)19)6-8(10)7-15-5-1-2-11(15)12(14)17/h3-4,6,11H,1-2,5,7H2,(H2,14,17).
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 283.71 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 43169162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).