2-methyl-4-nitrophenol;molecular nitrogen

C7H7N3O3 — CID 166479227

IUPAC2-methyl-4-nitrophenol;molecular nitrogen
SMILESCc1cc([N+](=O)[O-])ccc1O.N#N
InChIInChI=1S/C7H7NO3.N2/c1-5-4-6(8(10)11)2-3-7(5)9;1-2/h2-4,9H,1H3;
InChIKeyJLENCMUWGGJRKQ-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.64
Rot. Bonds1

About 2-methyl-4-nitrophenol;molecular nitrogen

2-methyl-4-nitrophenol;molecular nitrogen (PubChem CID 166479227) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-methyl-4-nitrophenol;molecular nitrogen.

Molecular Properties

Compound Name2-methyl-4-nitrophenol;molecular nitrogen
PubChem CID166479227
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name2-methyl-4-nitrophenol;molecular nitrogen
SMILESCc1cc([N+](=O)[O-])ccc1O.N#N
InChIInChI=1S/C7H7NO3.N2/c1-5-4-6(8(10)11)2-3-7(5)9;1-2/h2-4,9H,1H3;
InChIKeyJLENCMUWGGJRKQ-UHFFFAOYSA-N
XLogP1.64
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
azane;2,4-dinitrophenol;hydrate
CID 174664401
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
potassium 2-chloro-4-nitrophenol
CID 71150199
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
ethane;2-methoxy-4-nitrophenol
CID 91188946
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
1-(2-hydroxy-5-nitrophenyl)ethanethione
CID 136728864

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitrophenol;molecular nitrogen?
The IUPAC name of 2-methyl-4-nitrophenol;molecular nitrogen (CID 166479227) is 2-methyl-4-nitrophenol;molecular nitrogen.
What is the SMILES notation for 2-methyl-4-nitrophenol;molecular nitrogen?
The canonical SMILES for 2-methyl-4-nitrophenol;molecular nitrogen is Cc1cc([N+](=O)[O-])ccc1O.N#N.
What is the InChIKey of 2-methyl-4-nitrophenol;molecular nitrogen?
The InChIKey is JLENCMUWGGJRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.N2/c1-5-4-6(8(10)11)2-3-7(5)9;1-2/h2-4,9H,1H3;.
What are the key properties of 2-methyl-4-nitrophenol;molecular nitrogen?
2-methyl-4-nitrophenol;molecular nitrogen has a molecular weight of 181.15 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitrophenol;molecular nitrogen is sourced from PubChem (CID 166479227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).