1,3-dimethyl-5-(2-nitrophenyl)benzene

C14H13NO2 — CID 102025373

IUPAC1,3-dimethyl-5-(2-nitrophenyl)benzene
SMILESCc1cc(C)cc(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO2/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-14(13)15(16)17/h3-9H,1-2H3
InChIKeyANOSYWRLFFRHSM-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.88
Rot. Bonds2

About 1,3-dimethyl-5-(2-nitrophenyl)benzene

1,3-dimethyl-5-(2-nitrophenyl)benzene (PubChem CID 102025373) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-nitrophenyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-nitrophenyl)benzene
PubChem CID102025373
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1,3-dimethyl-5-(2-nitrophenyl)benzene
SMILESCc1cc(C)cc(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO2/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-14(13)15(16)17/h3-9H,1-2H3
InChIKeyANOSYWRLFFRHSM-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.88
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-methylphenyl)-2-nitrobenzene
CID 12592509
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
CID 56975046
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
1-(4-isocyanatophenyl)-2-nitrobenzene
CID 87202293
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1-nitro-2-phenylbenzene;pyridine
CID 174774599
2,4-dimethyl-5-(2-nitrophenyl)pyridine
CID 121389109
[2-(3,5-dimethylphenyl)phenyl]-oxido-oxophosphanium
CID 174759796

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-nitrophenyl)benzene?
The IUPAC name of 1,3-dimethyl-5-(2-nitrophenyl)benzene (CID 102025373) is 1,3-dimethyl-5-(2-nitrophenyl)benzene.
What is the SMILES notation for 1,3-dimethyl-5-(2-nitrophenyl)benzene?
The canonical SMILES for 1,3-dimethyl-5-(2-nitrophenyl)benzene is Cc1cc(C)cc(-c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1,3-dimethyl-5-(2-nitrophenyl)benzene?
The InChIKey is ANOSYWRLFFRHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-7-11(2)9-12(8-10)13-5-3-4-6-14(13)15(16)17/h3-9H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-nitrophenyl)benzene?
1,3-dimethyl-5-(2-nitrophenyl)benzene has a molecular weight of 227.26 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-nitrophenyl)benzene is sourced from PubChem (CID 102025373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).