5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide

C13H17N3O4 — CID 62170106

IUPAC5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C13H17N3O4/c1-14-10-2-3-12(16(18)19)11(8-10)13(17)15-9-4-6-20-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,17)
InChIKeyPBRRBSMCBWQHPI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.55
Rot. Bonds4

About 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide

5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide (PubChem CID 62170106) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide
PubChem CID62170106
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C13H17N3O4/c1-14-10-2-3-12(16(18)19)11(8-10)13(17)15-9-4-6-20-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,17)
InChIKeyPBRRBSMCBWQHPI-UHFFFAOYSA-N
XLogP1.55
TPSA93.50 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 ≤ 51.55
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

N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
5-(methylamino)-N-(3-methylcyclohexyl)-2-nitrobenzamide
CID 62168308
5-fluoro-2-nitro-N-(oxolan-3-yl)benzamide
CID 80717470
N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-(4-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62167428
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
5-hydroxy-2-nitro-N-(oxan-3-yl)benzamide
CID 102741811
N-cyclopropyl-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62170323
5-amino-N-(4-methylcyclohexyl)-2-nitrobenzamide
CID 62156540
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 62146487

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide?
The IUPAC name of 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide (CID 62170106) is 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide?
The canonical SMILES for 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide is CNc1ccc([N+](=O)[O-])c(C(=O)NC2CCOCC2)c1.
What is the InChIKey of 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide?
The InChIKey is PBRRBSMCBWQHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-10-2-3-12(16(18)19)11(8-10)13(17)15-9-4-6-20-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,17).
What are the key properties of 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide?
5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide has a molecular weight of 279.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 62170106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).