1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene

C16H16N2O4 — CID 591404

IUPAC1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1CCc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-11-6-8-14(17(19)20)10-13(11)7-9-15-12(2)4-3-5-16(15)18(21)22/h3-6,8,10H,7,9H2,1-2H3
InChIKeyZUOHNUQNCNQMEL-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.91
Rot. Bonds5

About 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene

1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene (PubChem CID 591404) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene
PubChem CID591404
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1CCc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-11-6-8-14(17(19)20)10-13(11)7-9-15-12(2)4-3-5-16(15)18(21)22/h3-6,8,10H,7,9H2,1-2H3
InChIKeyZUOHNUQNCNQMEL-UHFFFAOYSA-N
XLogP3.91
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.91
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'}

Analyze 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene 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-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-methyl-2-(3-methylbutyl)-4-nitrobenzene
CID 142247728
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
N-[(2-methyl-6-nitrophenyl)methyl]-2-phenylethanamine
CID 142706104
1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805598
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
CID 115554188
2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene
CID 122651735

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene?
The IUPAC name of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene (CID 591404) is 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene.
What is the SMILES notation for 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene?
The canonical SMILES for 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1CCc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene?
The InChIKey is ZUOHNUQNCNQMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11-6-8-14(17(19)20)10-13(11)7-9-15-12(2)4-3-5-16(15)18(21)22/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene?
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene has a molecular weight of 300.31 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene is sourced from PubChem (CID 591404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).