3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide

C13H17N3O4 — CID 62680681

IUPAC3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])c(N)c1)C1CCOCC1
InChIInChI=1S/C13H17N3O4/c1-15(10-4-6-20-7-5-10)13(17)9-2-3-12(16(18)19)11(14)8-9/h2-3,8,10H,4-7,14H2,1H3
InChIKeyYWNAECJISHLMQN-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.43
Rot. Bonds3

About 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide

3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide (PubChem CID 62680681) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
PubChem CID62680681
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])c(N)c1)C1CCOCC1
InChIInChI=1S/C13H17N3O4/c1-15(10-4-6-20-7-5-10)13(17)9-2-3-12(16(18)19)11(14)8-9/h2-3,8,10H,4-7,14H2,1H3
InChIKeyYWNAECJISHLMQN-UHFFFAOYSA-N
XLogP1.43
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

3-hydrazinyl-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
CID 62682884
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
3-amino-4-chloro-N-methyl-N-(oxan-4-yl)benzamide
CID 43610598
3-amino-N-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 62680515
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide
CID 43611011
3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide
CID 103957367
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
N-cyclohexyl-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2969969
N,3-dimethyl-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 27859420
5-amino-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 82743903
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide (CID 62680681) is 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide is CN(C(=O)c1ccc([N+](=O)[O-])c(N)c1)C1CCOCC1.
What is the InChIKey of 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide?
The InChIKey is YWNAECJISHLMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15(10-4-6-20-7-5-10)13(17)9-2-3-12(16(18)19)11(14)8-9/h2-3,8,10H,4-7,14H2,1H3.
What are the key properties of 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide?
3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide has a molecular weight of 279.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 62680681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).