1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene

C12H15NO5 — CID 86250366

IUPAC1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
SMILESCCOc1cc(C=C[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C12H15NO5/c1-4-18-11-8-9(5-6-13(14)15)7-10(16-2)12(11)17-3/h5-8H,4H2,1-3H3
InChIKeyIRUUOGOCFXXQQX-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.35
Rot. Bonds6

About 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene

1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene (PubChem CID 86250366) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
PubChem CID86250366
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
SMILESCCOc1cc(C=C[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C12H15NO5/c1-4-18-11-8-9(5-6-13(14)15)7-10(16-2)12(11)17-3/h5-8H,4H2,1-3H3
InChIKeyIRUUOGOCFXXQQX-UHFFFAOYSA-N
XLogP2.35
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.35
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

1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
2-ethoxy-6-iodo-4-[(Z)-2-nitroethenyl]phenol
CID 2179477
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
CID 19170420
2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 172713269
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569
2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene
CID 126093911
1-chloro-2-[(2-chlorophenyl)methoxy]-3-methoxy-5-[(E)-2-nitroethenyl]benzene
CID 1260860
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene?
The IUPAC name of 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene (CID 86250366) is 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene.
What is the SMILES notation for 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene?
The canonical SMILES for 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene is CCOc1cc(C=C[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene?
The InChIKey is IRUUOGOCFXXQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-18-11-8-9(5-6-13(14)15)7-10(16-2)12(11)17-3/h5-8H,4H2,1-3H3.
What are the key properties of 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene?
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene has a molecular weight of 253.25 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene is sourced from PubChem (CID 86250366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).