N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide

C13H17N3O4 — CID 63714092

IUPACN-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CNCC1C
InChIInChI=1S/C13H17N3O4/c1-8-6-14-7-10(8)13(17)15-11-5-9(16(18)19)3-4-12(11)20-2/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyHAVLIEXCUGFDQV-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.40
Rot. Bonds4

About N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide

N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 63714092) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID63714092
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CNCC1C
InChIInChI=1S/C13H17N3O4/c1-8-6-14-7-10(8)13(17)15-11-5-9(16(18)19)3-4-12(11)20-2/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyHAVLIEXCUGFDQV-UHFFFAOYSA-N
XLogP1.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.40
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'}

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63716109
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
2-amino-N-(2-methoxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 64822909
4-methoxy-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 61214015
(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428479
N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
(3S)-N-(2-methoxy-5-nitrophenyl)-2-oxopiperidine-3-carboxamide
CID 1121382
4-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63715680
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389197
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide (CID 63714092) is N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C1CNCC1C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is HAVLIEXCUGFDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-14-7-10(8)13(17)15-11-5-9(16(18)19)3-4-12(11)20-2/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,17).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 63714092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).