3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide

C13H17N3O4 — CID 104757785

IUPAC3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1(N)CCOC1
InChIInChI=1S/C13H17N3O4/c1-8-5-9(2)11(16(18)19)6-10(8)15-12(17)13(14)3-4-20-7-13/h5-6H,3-4,7,14H2,1-2H3,(H,15,17)
InChIKeyAFRCUUJZQUDSGD-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.27
Rot. Bonds3

About 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide

3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide (PubChem CID 104757785) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
PubChem CID104757785
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1(N)CCOC1
InChIInChI=1S/C13H17N3O4/c1-8-5-9(2)11(16(18)19)6-10(8)15-12(17)13(14)3-4-20-7-13/h5-6H,3-4,7,14H2,1-2H3,(H,15,17)
InChIKeyAFRCUUJZQUDSGD-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
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
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
CID 115293950
3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide
CID 64893968
N-(5-acetamido-2-methylphenyl)-3-aminooxolane-3-carboxamide
CID 64893119
3-amino-N-(3,4-dimethylphenyl)oxolane-3-carboxamide
CID 64891886
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 104757822
3-amino-N-[4-(methanesulfonamido)-3-methylphenyl]oxolane-3-carboxamide
CID 64891328
3-amino-N-[5-(ethylcarbamoyl)-2-methylphenyl]oxolane-3-carboxamide
CID 64891539
3-amino-N-(5-methyl-1,2-oxazol-3-yl)oxolane-3-carboxamide
CID 64893505
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide?
The IUPAC name of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide (CID 104757785) is 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide.
What is the SMILES notation for 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide?
The canonical SMILES for 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1(N)CCOC1.
What is the InChIKey of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide?
The InChIKey is AFRCUUJZQUDSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-5-9(2)11(16(18)19)6-10(8)15-12(17)13(14)3-4-20-7-13/h5-6H,3-4,7,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide?
3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide is sourced from PubChem (CID 104757785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).