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

C10H13NO4 — CID 88921115

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

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

(1,2-dimethoxy-1-nitroethyl)benzene (PubChem CID 88921115) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1,2-dimethoxy-1-nitroethyl)benzene.

Molecular Properties

Compound Name(1,2-dimethoxy-1-nitroethyl)benzene
PubChem CID88921115
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1,2-dimethoxy-1-nitroethyl)benzene
SMILESCOCC(OC)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H13NO4/c1-14-8-10(15-2,11(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyPGQGQBDKNWMSFJ-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'}

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethoxy-1-nitroethyl)benzene?
The IUPAC name of (1,2-dimethoxy-1-nitroethyl)benzene (CID 88921115) is (1,2-dimethoxy-1-nitroethyl)benzene.
What is the SMILES notation for (1,2-dimethoxy-1-nitroethyl)benzene?
The canonical SMILES for (1,2-dimethoxy-1-nitroethyl)benzene is COCC(OC)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (1,2-dimethoxy-1-nitroethyl)benzene?
The InChIKey is PGQGQBDKNWMSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-8-10(15-2,11(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of (1,2-dimethoxy-1-nitroethyl)benzene?
(1,2-dimethoxy-1-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 (1,2-dimethoxy-1-nitroethyl)benzene is sourced from PubChem (CID 88921115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).