4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide

C13H17N3O4 — CID 115293950

IUPAC4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
SMILESCc1ccc(NC(=O)C2(N)CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-9-2-3-10(11(8-9)16(18)19)15-12(17)13(14)4-6-20-7-5-13/h2-3,8H,4-7,14H2,1H3,(H,15,17)
InChIKeyNFOYFTZECPCPBS-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.35
Rot. Bonds3

About 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide

4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide (PubChem CID 115293950) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
PubChem CID115293950
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
SMILESCc1ccc(NC(=O)C2(N)CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-9-2-3-10(11(8-9)16(18)19)15-12(17)13(14)4-6-20-7-5-13/h2-3,8H,4-7,14H2,1H3,(H,15,17)
InChIKeyNFOYFTZECPCPBS-UHFFFAOYSA-N
XLogP1.35
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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

4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide
CID 104757718
4-amino-N-(2-methoxy-4-methylphenyl)oxane-4-carboxamide
CID 115294141
1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
CID 104757785
4-amino-N-(2-ethoxy-4-methylphenyl)oxane-4-carboxamide
CID 115294126
4-amino-N-(4-ethyl-3-nitrophenyl)oxane-4-carboxamide
CID 115294049
1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
CID 81178795
2-(1-aminocyclobutyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 79851993
4-amino-N-(4-methylphenyl)oxane-4-carboxamide
CID 113280557
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076
1-amino-N-(2,4-dimethylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119670578
4-amino-N-(4-methyl-2-nitrophenyl)oxolane-3-carboxamide
CID 66239839

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide (CID 115293950) is 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide is Cc1ccc(NC(=O)C2(N)CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide?
The InChIKey is NFOYFTZECPCPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-2-3-10(11(8-9)16(18)19)15-12(17)13(14)4-6-20-7-5-13/h2-3,8H,4-7,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide?
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 115293950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).