5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide

C13H17N3O4 — CID 133380696

IUPAC5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NCC2CCC(C(N)=O)O2)c1
InChIInChI=1S/C13H17N3O4/c1-8-2-4-11(16(18)19)10(6-8)15-7-9-3-5-12(20-9)13(14)17/h2,4,6,9,12,15H,3,5,7H2,1H3,(H2,14,17)
InChIKeyQIGMCTZIFBWJOE-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.35
Rot. Bonds5

About 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide

5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide (PubChem CID 133380696) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
PubChem CID133380696
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NCC2CCC(C(N)=O)O2)c1
InChIInChI=1S/C13H17N3O4/c1-8-2-4-11(16(18)19)10(6-8)15-7-9-3-5-12(20-9)13(14)17/h2,4,6,9,12,15H,3,5,7H2,1H3,(H2,14,17)
InChIKeyQIGMCTZIFBWJOE-UHFFFAOYSA-N
XLogP1.35
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.35
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

5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
5-[(5-methyl-2-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63576465
(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide
CID 97014333
5-[[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide
CID 133380633
5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115499958
5-[(3-methyl-4-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63574932
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 167876993
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide?
The IUPAC name of 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide (CID 133380696) is 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide.
What is the SMILES notation for 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide?
The canonical SMILES for 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide is Cc1ccc([N+](=O)[O-])c(NCC2CCC(C(N)=O)O2)c1.
What is the InChIKey of 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide?
The InChIKey is QIGMCTZIFBWJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-2-4-11(16(18)19)10(6-8)15-7-9-3-5-12(20-9)13(14)17/h2,4,6,9,12,15H,3,5,7H2,1H3,(H2,14,17).
What are the key properties of 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide?
5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 133380696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).