1-methyl-4-nitrobenzene;3-methylphenanthrene

C22H19NO2 — CID 91179240

IUPAC1-methyl-4-nitrobenzene;3-methylphenanthrene
SMILESCc1ccc([N+](=O)[O-])cc1.Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C15H12.C7H7NO2/c1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-6-2-4-7(5-3-6)8(9)10/h2-10H,1H3;2-5H,1H3
InChIKeyXBHSPSTZYGVWCB-UHFFFAOYSA-N
MW329.40 g/mol
LogP6.20
Rot. Bonds1

About 1-methyl-4-nitrobenzene;3-methylphenanthrene

1-methyl-4-nitrobenzene;3-methylphenanthrene (PubChem CID 91179240) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-methyl-4-nitrobenzene;3-methylphenanthrene.

Molecular Properties

Compound Name1-methyl-4-nitrobenzene;3-methylphenanthrene
PubChem CID91179240
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name1-methyl-4-nitrobenzene;3-methylphenanthrene
SMILESCc1ccc([N+](=O)[O-])cc1.Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C15H12.C7H7NO2/c1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-6-2-4-7(5-3-6)8(9)10/h2-10H,1H3;2-5H,1H3
InChIKeyXBHSPSTZYGVWCB-UHFFFAOYSA-N
XLogP6.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 56.20
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
9-methoxy-2-methyl-7-nitroanthracene
CID 59546635
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
3-methyl-9-[4-[4-(3-nitrocarbazol-9-yl)phenyl]phenyl]carbazole
CID 22944348
ethanol;1-methyl-4-nitrobenzene
CID 91088173
(2,4-dimethyl-6-nitronaphthalen-1-yl)-(2-methylnaphthalen-1-yl)diazene
CID 118100515
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
3-methyl-6-nitro-9H-carbazole
CID 58160212
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitrobenzene;3-methylphenanthrene?
The IUPAC name of 1-methyl-4-nitrobenzene;3-methylphenanthrene (CID 91179240) is 1-methyl-4-nitrobenzene;3-methylphenanthrene.
What is the SMILES notation for 1-methyl-4-nitrobenzene;3-methylphenanthrene?
The canonical SMILES for 1-methyl-4-nitrobenzene;3-methylphenanthrene is Cc1ccc([N+](=O)[O-])cc1.Cc1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 1-methyl-4-nitrobenzene;3-methylphenanthrene?
The InChIKey is XBHSPSTZYGVWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12.C7H7NO2/c1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-6-2-4-7(5-3-6)8(9)10/h2-10H,1H3;2-5H,1H3.
What are the key properties of 1-methyl-4-nitrobenzene;3-methylphenanthrene?
1-methyl-4-nitrobenzene;3-methylphenanthrene has a molecular weight of 329.40 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrobenzene;3-methylphenanthrene is sourced from PubChem (CID 91179240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).