3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide

C13H17N3O4 — CID 64893968

IUPAC3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide
SMILESCCc1ccc(NC(=O)C2(N)CCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-9-3-4-10(7-11(9)16(18)19)15-12(17)13(14)5-6-20-8-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyPMGFJVJHRJDLNT-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.21
Rot. Bonds4

About 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide

3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide (PubChem CID 64893968) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide
PubChem CID64893968
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide
SMILESCCc1ccc(NC(=O)C2(N)CCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-9-3-4-10(7-11(9)16(18)19)15-12(17)13(14)5-6-20-8-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyPMGFJVJHRJDLNT-UHFFFAOYSA-N
XLogP1.21
TPSA107.49 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 ≤ 51.21
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-(4-ethyl-3-nitrophenyl)oxane-4-carboxamide
CID 115294049
2-(1-aminocyclobutyl)-N-(4-ethyl-3-nitrophenyl)acetamide
CID 79853814
3-amino-N-(3,4-dimethylphenyl)oxolane-3-carboxamide
CID 64891886
3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
CID 104757785
3-amino-N-(3,4-diethoxyphenyl)oxolane-3-carboxamide
CID 64892076
3-amino-N-(3-ethoxy-4-methoxyphenyl)oxolane-3-carboxamide
CID 64892534
1-amino-N-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 113385263
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103869180
3-amino-N-[4-(methylcarbamoylamino)phenyl]oxolane-3-carboxamide
CID 64892532
4-[(3-aminooxolane-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 64892164
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
CID 115293950
3-amino-N-(6-bromonaphthalen-2-yl)oxolane-3-carboxamide
CID 81259878

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide?
The IUPAC name of 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide (CID 64893968) is 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide.
What is the SMILES notation for 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide?
The canonical SMILES for 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide is CCc1ccc(NC(=O)C2(N)CCOC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide?
The InChIKey is PMGFJVJHRJDLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-9-3-4-10(7-11(9)16(18)19)15-12(17)13(14)5-6-20-8-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide?
3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-ethyl-3-nitrophenyl)oxolane-3-carboxamide is sourced from PubChem (CID 64893968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).