1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene

C11H13NO4 — CID 131885427

IUPAC1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
SMILESCOc1ccc(C=C[N+](=O)[O-])c(C)c1OC
InChIInChI=1S/C11H13NO4/c1-8-9(6-7-12(13)14)4-5-10(15-2)11(8)16-3/h4-7H,1-3H3
InChIKeyKSSMXSQJBLKWPT-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.26
Rot. Bonds4

About 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene

1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene (PubChem CID 131885427) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene.

Molecular Properties

Compound Name1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
PubChem CID131885427
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
SMILESCOc1ccc(C=C[N+](=O)[O-])c(C)c1OC
InChIInChI=1S/C11H13NO4/c1-8-9(6-7-12(13)14)4-5-10(15-2)11(8)16-3/h4-7H,1-3H3
InChIKeyKSSMXSQJBLKWPT-UHFFFAOYSA-N
XLogP2.26
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-chloro-1,2-dimethoxy-4-(2-nitroethenyl)benzene
CID 54212872
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
1-fluoro-3,4-dimethoxy-2-[(E)-2-nitroethenyl]benzene
CID 10513470
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 168946965
1,2-dimethoxy-3-methyl-4-[(E)-2-phenylethenyl]benzene
CID 10332543
1-methoxy-2-(2-nitroethenyl)naphthalene
CID 171137628
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran
CID 5383479
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene?
The IUPAC name of 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene (CID 131885427) is 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene.
What is the SMILES notation for 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene?
The canonical SMILES for 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene is COc1ccc(C=C[N+](=O)[O-])c(C)c1OC.
What is the InChIKey of 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene?
The InChIKey is KSSMXSQJBLKWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8-9(6-7-12(13)14)4-5-10(15-2)11(8)16-3/h4-7H,1-3H3.
What are the key properties of 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene?
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene has a molecular weight of 223.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene is sourced from PubChem (CID 131885427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).