(1,1-dimethoxy-2-nitroethyl)benzene

C10H13NO4 — CID 822390

IUPAC(1,1-dimethoxy-2-nitroethyl)benzene
SMILESCOC(C[N+](=O)[O-])(OC)c1ccccc1
InChIInChI=1S/C10H13NO4/c1-14-10(15-2,8-11(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyFRHUCZZODGXCMX-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.41
Rot. Bonds5

About (1,1-dimethoxy-2-nitroethyl)benzene

(1,1-dimethoxy-2-nitroethyl)benzene (PubChem CID 822390) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1,1-dimethoxy-2-nitroethyl)benzene.

Molecular Properties

Compound Name(1,1-dimethoxy-2-nitroethyl)benzene
PubChem CID822390
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1,1-dimethoxy-2-nitroethyl)benzene
SMILESCOC(C[N+](=O)[O-])(OC)c1ccccc1
InChIInChI=1S/C10H13NO4/c1-14-10(15-2,8-11(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyFRHUCZZODGXCMX-UHFFFAOYSA-N
XLogP1.41
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1,1-dimethoxy-2-nitroethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
1,1,2-trinitroethylbenzene
CID 18981522
(1-deuterio-2,2-dimethoxy-2-phenylethyl)benzene
CID 175720305
1-chloro-2-nitro-1-phenylethanol
CID 174781178
(3S)-3-methyl-4-nitro-3-phenylbutanal
CID 121218200
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
(2-nitro-1-phenyl-1-prop-2-enoxyethyl)benzene
CID 11000538
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
3-methyl-4-nitro-1,3-diphenylbutan-1-one
CID 14638021
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione
CID 132850712

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethoxy-2-nitroethyl)benzene?
The IUPAC name of (1,1-dimethoxy-2-nitroethyl)benzene (CID 822390) is (1,1-dimethoxy-2-nitroethyl)benzene.
What is the SMILES notation for (1,1-dimethoxy-2-nitroethyl)benzene?
The canonical SMILES for (1,1-dimethoxy-2-nitroethyl)benzene is COC(C[N+](=O)[O-])(OC)c1ccccc1.
What is the InChIKey of (1,1-dimethoxy-2-nitroethyl)benzene?
The InChIKey is FRHUCZZODGXCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-10(15-2,8-11(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of (1,1-dimethoxy-2-nitroethyl)benzene?
(1,1-dimethoxy-2-nitroethyl)benzene has a molecular weight of 211.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethoxy-2-nitroethyl)benzene is sourced from PubChem (CID 822390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).