1-methyl-4-nitrobenzene;molecular nitrogen

C7H7N3O2 — CID 175124528

IUPAC1-methyl-4-nitrobenzene;molecular nitrogen
SMILESCc1ccc([N+](=O)[O-])cc1.N#N
InChIInChI=1S/C7H7NO2.N2/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5H,1H3;
InChIKeyIWACTELNQKWLCY-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.93
Rot. Bonds1

About 1-methyl-4-nitrobenzene;molecular nitrogen

1-methyl-4-nitrobenzene;molecular nitrogen (PubChem CID 175124528) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1-methyl-4-nitrobenzene;molecular nitrogen.

Molecular Properties

Compound Name1-methyl-4-nitrobenzene;molecular nitrogen
PubChem CID175124528
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name1-methyl-4-nitrobenzene;molecular nitrogen
SMILESCc1ccc([N+](=O)[O-])cc1.N#N
InChIInChI=1S/C7H7NO2.N2/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5H,1H3;
InChIKeyIWACTELNQKWLCY-UHFFFAOYSA-N
XLogP1.93
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
4-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
4-methyl-1-nitro-2-tritiobenzene
CID 173416943
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitrobenzene;molecular nitrogen?
The IUPAC name of 1-methyl-4-nitrobenzene;molecular nitrogen (CID 175124528) is 1-methyl-4-nitrobenzene;molecular nitrogen.
What is the SMILES notation for 1-methyl-4-nitrobenzene;molecular nitrogen?
The canonical SMILES for 1-methyl-4-nitrobenzene;molecular nitrogen is Cc1ccc([N+](=O)[O-])cc1.N#N.
What is the InChIKey of 1-methyl-4-nitrobenzene;molecular nitrogen?
The InChIKey is IWACTELNQKWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.N2/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5H,1H3;.
What are the key properties of 1-methyl-4-nitrobenzene;molecular nitrogen?
1-methyl-4-nitrobenzene;molecular nitrogen has a molecular weight of 165.15 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrobenzene;molecular nitrogen is sourced from PubChem (CID 175124528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).