3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide

C14H19N3O4 — CID 62682287

IUPAC3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCNc1cc(C(=O)NC(C)C2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9(13-4-3-7-21-13)16-14(18)10-5-6-12(17(19)20)11(8-10)15-2/h5-6,8-9,13,15H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyQOKSKSIDDLLNJG-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.93
Rot. Bonds5

About 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide

3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide (PubChem CID 62682287) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
PubChem CID62682287
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCNc1cc(C(=O)NC(C)C2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9(13-4-3-7-21-13)16-14(18)10-5-6-12(17(19)20)11(8-10)15-2/h5-6,8-9,13,15H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyQOKSKSIDDLLNJG-UHFFFAOYSA-N
XLogP1.93
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.93
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

3-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62680373
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 51683131
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62154118
3-(methylamino)-4-nitro-N-(oxan-3-yl)benzamide
CID 63362522
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560
3-hydroxy-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 104627700

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The IUPAC name of 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide (CID 62682287) is 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The canonical SMILES for 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide is CNc1cc(C(=O)NC(C)C2CCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The InChIKey is QOKSKSIDDLLNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(13-4-3-7-21-13)16-14(18)10-5-6-12(17(19)20)11(8-10)15-2/h5-6,8-9,13,15H,3-4,7H2,1-2H3,(H,16,18).
What are the key properties of 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide has a molecular weight of 293.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide is sourced from PubChem (CID 62682287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).