1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

C13H16ClN3O3 — CID 134032255

IUPAC1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-15(2)13(18)11-4-3-7-16(11)10-6-5-9(14)8-12(10)17(19)20/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyQDBNTJXVPSETCB-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.31
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 134032255) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID134032255
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-15(2)13(18)11-4-3-7-16(11)10-6-5-9(14)8-12(10)17(19)20/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyQDBNTJXVPSETCB-UHFFFAOYSA-N
XLogP2.31
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.31
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
1-(7-chloroquinolin-4-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032257
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
(2S)-1-(4,5-diamino-2-chlorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 129391550
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(5-chloro-2-fluorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60706860
1-(2-amino-3-chlorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 104834158

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (CID 134032255) is 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)C1CCCN1c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is QDBNTJXVPSETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-15(2)13(18)11-4-3-7-16(11)10-6-5-9(14)8-12(10)17(19)20/h5-6,8,11H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 297.74 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 134032255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).