1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene

C11H14N2O5 — CID 177471411

IUPAC1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
SMILESCOc1cccc([C@@H](C[N+](=O)[O-])[C@H](C)[N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-8(13(16)17)11(7-12(14)15)9-4-3-5-10(6-9)18-2/h3-6,8,11H,7H2,1-2H3/t8-,11-/m0/s1
InChIKeyOFVJBYWOTZVRMB-KWQFWETISA-N
MW254.24 g/mol
LogP1.72
Rot. Bonds6

About 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene

1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene (PubChem CID 177471411) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
PubChem CID177471411
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
SMILESCOc1cccc([C@@H](C[N+](=O)[O-])[C@H](C)[N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-8(13(16)17)11(7-12(14)15)9-4-3-5-10(6-9)18-2/h3-6,8,11H,7H2,1-2H3/t8-,11-/m0/s1
InChIKeyOFVJBYWOTZVRMB-KWQFWETISA-N
XLogP1.72
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.72
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

4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
1-methoxy-3-[1-[2-(3-methoxyphenyl)-3-methylbutoxy]-3-methylbutan-2-yl]benzene
CID 174421855
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
N,N-diethyl-3-(3-methoxyphenyl)-2-methylpentanamide
CID 71250291
3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
CID 102365187
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
N-ethyl-1-(3-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 60508907
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene?
The IUPAC name of 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene (CID 177471411) is 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene.
What is the SMILES notation for 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene?
The canonical SMILES for 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene is COc1cccc([C@@H](C[N+](=O)[O-])[C@H](C)[N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene?
The InChIKey is OFVJBYWOTZVRMB-KWQFWETISA-N. The full InChI is InChI=1S/C11H14N2O5/c1-8(13(16)17)11(7-12(14)15)9-4-3-5-10(6-9)18-2/h3-6,8,11H,7H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene?
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene has a molecular weight of 254.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene is sourced from PubChem (CID 177471411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).