1,2,4-trimethoxy-5-(2-nitroethenyl)benzene

C11H12NO5- — CID 134117792

IUPAC1,2,4-trimethoxy-5-(2-nitroethenyl)benzene
SMILESCOc1cc(OC)c(OC)cc1/C=[C-]/[N+](=O)[O-]
InChIInChI=1S/C11H12NO5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4,6-7H,1-3H3/q-1
InChIKeyCLACITTXACYWFK-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.76
Rot. Bonds5

About 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene

1,2,4-trimethoxy-5-(2-nitroethenyl)benzene (PubChem CID 134117792) has the molecular formula C11H12NO5- and a molecular weight of 238.22 g/mol. Its IUPAC name is 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene.

Molecular Properties

Compound Name1,2,4-trimethoxy-5-(2-nitroethenyl)benzene
PubChem CID134117792
Molecular FormulaC11H12NO5-
Molecular Weight238.22 g/mol
Exact Mass238.07
IUPAC Name1,2,4-trimethoxy-5-(2-nitroethenyl)benzene
SMILESCOc1cc(OC)c(OC)cc1/C=[C-]/[N+](=O)[O-]
InChIInChI=1S/C11H12NO5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4,6-7H,1-3H3/q-1
InChIKeyCLACITTXACYWFK-UHFFFAOYSA-N
XLogP1.76
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
1-ethenyl-2,5-dimethoxy-4-nitrobenzene
CID 54152856
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
1,2,4-trimethoxy-5-prop-1-enylbenzene
CID 17903
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal
CID 79330789
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene?
The IUPAC name of 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene (CID 134117792) is 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene.
What is the SMILES notation for 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene?
The canonical SMILES for 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene is COc1cc(OC)c(OC)cc1/C=[C-]/[N+](=O)[O-].
What is the InChIKey of 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene?
The InChIKey is CLACITTXACYWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4,6-7H,1-3H3/q-1.
What are the key properties of 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene?
1,2,4-trimethoxy-5-(2-nitroethenyl)benzene has a molecular weight of 238.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethoxy-5-(2-nitroethenyl)benzene is sourced from PubChem (CID 134117792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).