4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C12H13ClN2O4 — CID 789164

IUPAC4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c13-8-3-4-10(11(6-8)15(17)18)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)/t9-/m0/s1
InChIKeyMSPQZPJLOJMABR-VIFPVBQESA-N
MW284.70 g/mol
LogP2.16
Rot. Bonds4

About 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 789164) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID789164
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c13-8-3-4-10(11(6-8)15(17)18)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)/t9-/m0/s1
InChIKeyMSPQZPJLOJMABR-VIFPVBQESA-N
XLogP2.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.16
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

2-amino-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 28690163
5-chloro-2-iodo-N-(oxolan-2-ylmethyl)benzamide
CID 47187984
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 8604071
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628
2,6-difluoro-3-nitro-N-(oxan-2-ylmethyl)benzamide
CID 103740630
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
CID 106132707
6-chloro-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 862279
5-hydrazinyl-2-nitro-N-(oxan-2-ylmethyl)benzamide
CID 62237352
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 789164) is 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is MSPQZPJLOJMABR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-8-3-4-10(11(6-8)15(17)18)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)/t9-/m0/s1.
What are the key properties of 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 284.70 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 789164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).