1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene

C16H16N2O4 — CID 22217045

IUPAC1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H16N2O4/c1-11-3-7-15(17(19)20)9-13(11)5-6-14-10-16(18(21)22)8-4-12(14)2/h3-4,7-10H,5-6H2,1-2H3
InChIKeyXBBNCOGTTPIAKD-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.91
Rot. Bonds5

About 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene

1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene (PubChem CID 22217045) 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]-4-nitrobenzene.

Molecular Properties

Compound Name1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
PubChem CID22217045
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H16N2O4/c1-11-3-7-15(17(19)20)9-13(11)5-6-14-10-16(18(21)22)8-4-12(14)2/h3-4,7-10H,5-6H2,1-2H3
InChIKeyXBBNCOGTTPIAKD-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'}

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Related Compounds

1-methyl-2-(3-methylbutyl)-4-nitrobenzene
CID 142247728
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene
CID 591404
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805598
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
4-nitro-2-propylaniline
CID 21492038

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene?
The IUPAC name of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene (CID 22217045) is 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene?
The InChIKey is XBBNCOGTTPIAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11-3-7-15(17(19)20)9-13(11)5-6-14-10-16(18(21)22)8-4-12(14)2/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene?
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-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]-4-nitrobenzene is sourced from PubChem (CID 22217045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).