N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide

C12H14ClN3O4 — CID 82864769

IUPACN-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C12H14ClN3O4/c1-20-8-5-10(14-6-8)12(17)15-7-2-3-11(16(18)19)9(13)4-7/h2-4,8,10,14H,5-6H2,1H3,(H,15,17)
InChIKeyCRTJMESXQJNLLP-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.56
Rot. Bonds4

About N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide

N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 82864769) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID82864769
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC NameN-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C12H14ClN3O4/c1-20-8-5-10(14-6-8)12(17)15-7-2-3-11(16(18)19)9(13)4-7/h2-4,8,10,14H,5-6H2,1H3,(H,15,17)
InChIKeyCRTJMESXQJNLLP-UHFFFAOYSA-N
XLogP1.56
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-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

N-(3-chloro-4-nitrophenyl)piperidine-2-carboxamide
CID 82864265
N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide
CID 82916003
4-methoxy-N-phenylpyrrolidine-2-carboxamide
CID 61213145
N-(3-fluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214159
N-(4-carbamoylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214741
4-methoxy-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 61214015
N-(2-chloro-5-methylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 103832911
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxypyrrolidine-2-carboxamide
CID 61213291
(2R,4R)-4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrrolidine-2-carboxamide
CID 68643691
N-(2,6-dichloro-4-fluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 83079301
4-methoxy-N-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxamide
CID 62813538
N-(3-chloro-4-nitrophenyl)piperidine-3-carboxamide
CID 82864995

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide (CID 82864769) is N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)C1.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is CRTJMESXQJNLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-20-8-5-10(14-6-8)12(17)15-7-2-3-11(16(18)19)9(13)4-7/h2-4,8,10,14H,5-6H2,1H3,(H,15,17).
What are the key properties of N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide?
N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 299.71 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 82864769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).