(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one

C13H15NO5 — CID 25178403

IUPAC(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
SMILESCC(C)[C@@H](C[N+](=O)[O-])C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(2)10(6-14(16)17)13(15)9-3-4-11-12(5-9)19-7-18-11/h3-5,8,10H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyZYVAZSWERUFNGL-SNVBAGLBSA-N
MW265.26 g/mol
LogP2.15
Rot. Bonds5

About (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one

(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one (PubChem CID 25178403) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
PubChem CID25178403
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
SMILESCC(C)[C@@H](C[N+](=O)[O-])C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(2)10(6-14(16)17)13(15)9-3-4-11-12(5-9)19-7-18-11/h3-5,8,10H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyZYVAZSWERUFNGL-SNVBAGLBSA-N
XLogP2.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
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

(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
CID 174080879
CID 174080879

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one (CID 25178403) is (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one is CC(C)[C@@H](C[N+](=O)[O-])C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one?
The InChIKey is ZYVAZSWERUFNGL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(2)10(6-14(16)17)13(15)9-3-4-11-12(5-9)19-7-18-11/h3-5,8,10H,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one?
(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one has a molecular weight of 265.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one is sourced from PubChem (CID 25178403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).