4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide

C13H17N3O4 — CID 66267175

IUPAC4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide
SMILESCNC1COCC1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H17N3O4/c1-8-3-4-9(16(18)19)5-11(8)15-13(17)10-6-20-7-12(10)14-2/h3-5,10,12,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyVHTKRVOWRKMYKL-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.08
Rot. Bonds4

About 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide

4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide (PubChem CID 66267175) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide.

Molecular Properties

Compound Name4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide
PubChem CID66267175
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide
SMILESCNC1COCC1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H17N3O4/c1-8-3-4-9(16(18)19)5-11(8)15-13(17)10-6-20-7-12(10)14-2/h3-5,10,12,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyVHTKRVOWRKMYKL-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
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

4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)oxolane-3-carboxamide
CID 66267561
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
4-amino-N-(2-methyl-4-nitrophenyl)oxolane-3-carboxamide
CID 66240231
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 46628945
N-(2-methoxy-5-methylphenyl)-4-(methylamino)oxolane-3-carboxamide
CID 66265957
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide
CID 120782704

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide?
The IUPAC name of 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide (CID 66267175) is 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide.
What is the SMILES notation for 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide?
The canonical SMILES for 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide is CNC1COCC1C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide?
The InChIKey is VHTKRVOWRKMYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-3-4-9(16(18)19)5-11(8)15-13(17)10-6-20-7-12(10)14-2/h3-5,10,12,14H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide?
4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(2-methyl-5-nitrophenyl)oxolane-3-carboxamide is sourced from PubChem (CID 66267175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).