1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene

C17H19NO2 — CID 805594

IUPAC1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
SMILESCc1cc(C)c(Cc2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C17H19NO2/c1-11-7-13(3)17(14(4)8-11)10-15-9-16(18(19)20)6-5-12(15)2/h5-9H,10H2,1-4H3
InChIKeyDKOSBPIJEDIHIK-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.42
Rot. Bonds3

About 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene

1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene (PubChem CID 805594) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
PubChem CID805594
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
SMILESCc1cc(C)c(Cc2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C17H19NO2/c1-11-7-13(3)17(14(4)8-11)10-15-9-16(18(19)20)6-5-12(15)2/h5-9H,10H2,1-4H3
InChIKeyDKOSBPIJEDIHIK-UHFFFAOYSA-N
XLogP4.42
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805598
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-methyl-2-(3-methylbutyl)-4-nitrobenzene
CID 142247728
2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
CID 89017451
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene
CID 591404
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 61056907
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
The IUPAC name of 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene (CID 805594) is 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
The canonical SMILES for 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene is Cc1cc(C)c(Cc2cc([N+](=O)[O-])ccc2C)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
The InChIKey is DKOSBPIJEDIHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-7-13(3)17(14(4)8-11)10-15-9-16(18(19)20)6-5-12(15)2/h5-9H,10H2,1-4H3.
What are the key properties of 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene has a molecular weight of 269.34 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene is sourced from PubChem (CID 805594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).