1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene

C12H15NO5 — CID 6537121

IUPAC1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1ccc(/C=C(\C)[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C12H15NO5/c1-8(13(14)15)7-9-5-6-10(16-2)12(18-4)11(9)17-3/h5-7H,1-4H3/b8-7+
InChIKeyOWNHUMYJCSEOTJ-BQYQJAHWSA-N
MW253.25 g/mol
LogP2.35
Rot. Bonds5

About 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene

1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 6537121) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID6537121
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1ccc(/C=C(\C)[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C12H15NO5/c1-8(13(14)15)7-9-5-6-10(16-2)12(18-4)11(9)17-3/h5-7H,1-4H3/b8-7+
InChIKeyOWNHUMYJCSEOTJ-BQYQJAHWSA-N
XLogP2.35
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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

2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
CID 620061
3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene
CID 71326023
5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole
CID 70287752
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
CID 23456599

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene (CID 6537121) is 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene is COc1ccc(/C=C(\C)[N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is OWNHUMYJCSEOTJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(13(14)15)7-9-5-6-10(16-2)12(18-4)11(9)17-3/h5-7H,1-4H3/b8-7+.
What are the key properties of 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 253.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 6537121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).