2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene

C13H17NO3 — CID 71326023

IUPAC2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene
SMILESCOc1c(C)cc(C=C(C)[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C13H17NO3/c1-8-6-12(7-9(2)14(15)16)10(3)11(4)13(8)17-5/h6-7H,1-5H3
InChIKeyFBQCCWKRSZTTKV-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.26
Rot. Bonds3

About 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene

2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene (PubChem CID 71326023) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene.

Molecular Properties

Compound Name2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene
PubChem CID71326023
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene
SMILESCOc1c(C)cc(C=C(C)[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C13H17NO3/c1-8-6-12(7-9(2)14(15)16)10(3)11(4)13(8)17-5/h6-7H,1-5H3
InChIKeyFBQCCWKRSZTTKV-UHFFFAOYSA-N
XLogP3.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
CID 620061
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
CID 23456599
5-bromo-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]pyridine
CID 146273679
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 134610819
4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine
CID 67671717
5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole
CID 70287752
1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene
CID 124644927

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene?
The IUPAC name of 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene (CID 71326023) is 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene.
What is the SMILES notation for 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene?
The canonical SMILES for 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene is COc1c(C)cc(C=C(C)[N+](=O)[O-])c(C)c1C.
What is the InChIKey of 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene?
The InChIKey is FBQCCWKRSZTTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-6-12(7-9(2)14(15)16)10(3)11(4)13(8)17-5/h6-7H,1-5H3.
What are the key properties of 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene?
2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene has a molecular weight of 235.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene is sourced from PubChem (CID 71326023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).