N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide

C14H18N2O4 — CID 3350667

IUPACN-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN(CC1CCCO1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-2-15(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)16(18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyZGZRMSHRALPRDR-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.24
Rot. Bonds5

About N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide

N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3350667) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3350667
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN(CC1CCCO1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-2-15(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)16(18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyZGZRMSHRALPRDR-UHFFFAOYSA-N
XLogP2.24
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-5-fluoro-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 61435608
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
2-amino-N-ethyl-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 62660157
N-ethyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 94489620
N-ethyl-3-fluoro-2-(methylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 62660158
N-ethyl-2-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 62179617
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
N-ethyl-4-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81243061
N-[2-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 47790118
N-ethyl-2,3-difluoro-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 114985398
N-[2-(dimethylamino)ethyl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95159511
N-ethyl-4-hydrazinyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81256372

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 3350667) is N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide is CCN(CC1CCCO1)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ZGZRMSHRALPRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-15(10-11-6-5-9-20-11)14(17)12-7-3-4-8-13(12)16(18)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide?
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 278.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3350667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).