3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C12H14N2O4 — CID 966750

IUPAC3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c15-12(13-8-11-5-2-6-18-11)9-3-1-4-10(7-9)14(16)17/h1,3-4,7,11H,2,5-6,8H2,(H,13,15)/t11-/m1/s1
InChIKeyIPRBAOQJVHTAGW-LLVKDONJSA-N
MW250.25 g/mol
LogP1.50
Rot. Bonds4

About 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 966750) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID966750
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c15-12(13-8-11-5-2-6-18-11)9-3-1-4-10(7-9)14(16)17/h1,3-4,7,11H,2,5-6,8H2,(H,13,15)/t11-/m1/s1
InChIKeyIPRBAOQJVHTAGW-LLVKDONJSA-N
XLogP1.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

4-[(3-nitrophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7724531
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 24539929
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
3-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109050678
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide
CID 42887586
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280
3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4630225
6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 966750) is 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is IPRBAOQJVHTAGW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(13-8-11-5-2-6-18-11)9-3-1-4-10(7-9)14(16)17/h1,3-4,7,11H,2,5-6,8H2,(H,13,15)/t11-/m1/s1.
What are the key properties of 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 250.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 966750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).