1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide

C12H14ClN3O3 — CID 103795236

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14ClN3O3/c13-10-2-1-8(5-11(10)16(18)19)6-15-4-3-9(7-15)12(14)17/h1-2,5,9H,3-4,6-7H2,(H2,14,17)
InChIKeyHGBKGYGFDULJDV-UHFFFAOYSA-N
MW283.72 g/mol
LogP1.56
Rot. Bonds4

About 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide

1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 103795236) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID103795236
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14ClN3O3/c13-10-2-1-8(5-11(10)16(18)19)6-15-4-3-9(7-15)12(14)17/h1-2,5,9H,3-4,6-7H2,(H2,14,17)
InChIKeyHGBKGYGFDULJDV-UHFFFAOYSA-N
XLogP1.56
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.56
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'}

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Related Compounds

1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide (CID 103795236) is 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is HGBKGYGFDULJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-10-2-1-8(5-11(10)16(18)19)6-15-4-3-9(7-15)12(14)17/h1-2,5,9H,3-4,6-7H2,(H2,14,17).
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 283.72 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 103795236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).