1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene

C11H12ClNO5 — CID 167530450

IUPAC1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene
SMILESCOC(=C(OC)[N+](=O)[O-])c1cccc(Cl)c1OC
InChIInChI=1S/C11H12ClNO5/c1-16-9-7(5-4-6-8(9)12)10(17-2)11(18-3)13(14)15/h4-6H,1-3H3
InChIKeyYGHPEORETFJEIR-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.54
Rot. Bonds5

About 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene

1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene (PubChem CID 167530450) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene
PubChem CID167530450
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Name1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene
SMILESCOC(=C(OC)[N+](=O)[O-])c1cccc(Cl)c1OC
InChIInChI=1S/C11H12ClNO5/c1-16-9-7(5-4-6-8(9)12)10(17-2)11(18-3)13(14)15/h4-6H,1-3H3
InChIKeyYGHPEORETFJEIR-UHFFFAOYSA-N
XLogP2.54
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene?
The IUPAC name of 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene (CID 167530450) is 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene.
What is the SMILES notation for 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene?
The canonical SMILES for 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene is COC(=C(OC)[N+](=O)[O-])c1cccc(Cl)c1OC.
What is the InChIKey of 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene?
The InChIKey is YGHPEORETFJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-16-9-7(5-4-6-8(9)12)10(17-2)11(18-3)13(14)15/h4-6H,1-3H3.
What are the key properties of 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene?
1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene has a molecular weight of 273.67 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,2-dimethoxy-2-nitroethenyl)-2-methoxybenzene is sourced from PubChem (CID 167530450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).