2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide

C13H17N3O4 — CID 102977113

IUPAC2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide
SMILESCC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2N)CCO1
InChIInChI=1S/C13H17N3O4/c1-8-6-9(4-5-20-8)15-13(17)11-7-10(16(18)19)2-3-12(11)14/h2-3,7-9H,4-6,14H2,1H3,(H,15,17)
InChIKeyQNOWGMBUSIEQAY-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.47
Rot. Bonds3

About 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide

2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide (PubChem CID 102977113) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide
PubChem CID102977113
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide
SMILESCC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2N)CCO1
InChIInChI=1S/C13H17N3O4/c1-8-6-9(4-5-20-8)15-13(17)11-7-10(16(18)19)2-3-12(11)14/h2-3,7-9H,4-6,14H2,1H3,(H,15,17)
InChIKeyQNOWGMBUSIEQAY-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-nitro-N-[(2R,4R)-2-phenyloxan-4-yl]benzamide
CID 99829011
2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103889482
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
3-amino-2-methyl-N-(2-methyloxan-4-yl)benzamide
CID 114107036
4-bromo-2-hydroxy-N-(2-methyloxan-4-yl)benzamide
CID 113346668
4-(methylamino)-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103888209
2,5-dihydroxy-N-(2-methyloxan-4-yl)benzamide
CID 114108164
2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzamide
CID 114545572
2-chloro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43244113
2-amino-6-methyl-N-(2-methyloxan-4-yl)benzamide
CID 114107021
(2-amino-5-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968890
2-fluoro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43377638

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide (CID 102977113) is 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide is CC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2N)CCO1.
What is the InChIKey of 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide?
The InChIKey is QNOWGMBUSIEQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-9(4-5-20-8)15-13(17)11-7-10(16(18)19)2-3-12(11)14/h2-3,7-9H,4-6,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide?
2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide is sourced from PubChem (CID 102977113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).