2-hydroxy-3-methyl-5-nitrobenzonitrile

C8H6N2O3 — CID 21255657

IUPAC2-hydroxy-3-methyl-5-nitrobenzonitrile
SMILESCc1cc([N+](=O)[O-])cc(C#N)c1O
InChIInChI=1S/C8H6N2O3/c1-5-2-7(10(12)13)3-6(4-9)8(5)11/h2-3,11H,1H3
InChIKeyZPMFTMZMNKPPDN-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.48
Rot. Bonds1

About 2-hydroxy-3-methyl-5-nitrobenzonitrile

2-hydroxy-3-methyl-5-nitrobenzonitrile (PubChem CID 21255657) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-hydroxy-3-methyl-5-nitrobenzonitrile
PubChem CID21255657
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name2-hydroxy-3-methyl-5-nitrobenzonitrile
SMILESCc1cc([N+](=O)[O-])cc(C#N)c1O
InChIInChI=1S/C8H6N2O3/c1-5-2-7(10(12)13)3-6(4-9)8(5)11/h2-3,11H,1H3
InChIKeyZPMFTMZMNKPPDN-UHFFFAOYSA-N
XLogP1.48
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
3,5-dinitrobenzonitrile
CID 20062

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-5-nitrobenzonitrile?
The IUPAC name of 2-hydroxy-3-methyl-5-nitrobenzonitrile (CID 21255657) is 2-hydroxy-3-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-hydroxy-3-methyl-5-nitrobenzonitrile?
The canonical SMILES for 2-hydroxy-3-methyl-5-nitrobenzonitrile is Cc1cc([N+](=O)[O-])cc(C#N)c1O.
What is the InChIKey of 2-hydroxy-3-methyl-5-nitrobenzonitrile?
The InChIKey is ZPMFTMZMNKPPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-5-2-7(10(12)13)3-6(4-9)8(5)11/h2-3,11H,1H3.
What are the key properties of 2-hydroxy-3-methyl-5-nitrobenzonitrile?
2-hydroxy-3-methyl-5-nitrobenzonitrile has a molecular weight of 178.15 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 21255657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).