4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide

C13H17N3O4 — CID 103889115

IUPAC4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
SMILESCC1CC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H17N3O4/c1-8-6-10(4-5-20-8)15-11-3-2-9(13(14)17)7-12(11)16(18)19/h2-3,7-8,10,15H,4-6H2,1H3,(H2,14,17)
InChIKeyGPDFXQKFOOYQIK-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.67
Rot. Bonds4

About 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide

4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide (PubChem CID 103889115) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
PubChem CID103889115
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
SMILESCC1CC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H17N3O4/c1-8-6-10(4-5-20-8)15-11-3-2-9(13(14)17)7-12(11)16(18)19/h2-3,7-8,10,15H,4-6H2,1H3,(H2,14,17)
InChIKeyGPDFXQKFOOYQIK-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
4-(methylamino)-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103888209
4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
CID 103704122
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
CID 133473610
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133473731
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide (CID 103889115) is 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide is CC1CC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide?
The InChIKey is GPDFXQKFOOYQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-10(4-5-20-8)15-11-3-2-9(13(14)17)7-12(11)16(18)19/h2-3,7-8,10,15H,4-6H2,1H3,(H2,14,17).
What are the key properties of 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide?
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 103889115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).