2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile

C9H8N2O3 — CID 170995800

IUPAC2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
SMILESCc1c([N+](=O)[O-])ccc(C#N)c1CO
InChIInChI=1S/C9H8N2O3/c1-6-8(5-12)7(4-10)2-3-9(6)11(13)14/h2-3,12H,5H2,1H3
InChIKeyULKXMFCGLOABJW-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.27
Rot. Bonds2

About 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile

2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile (PubChem CID 170995800) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
PubChem CID170995800
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
SMILESCc1c([N+](=O)[O-])ccc(C#N)c1CO
InChIInChI=1S/C9H8N2O3/c1-6-8(5-12)7(4-10)2-3-9(6)11(13)14/h2-3,12H,5H2,1H3
InChIKeyULKXMFCGLOABJW-UHFFFAOYSA-N
XLogP1.27
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.27
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-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
CID 118827501
3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279
2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile
CID 131592585
(2-chloro-6-methyl-3-nitrophenyl)methanol
CID 130826389
[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol
CID 131328450
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile (CID 170995800) is 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile is Cc1c([N+](=O)[O-])ccc(C#N)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile?
The InChIKey is ULKXMFCGLOABJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6-8(5-12)7(4-10)2-3-9(6)11(13)14/h2-3,12H,5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile?
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile has a molecular weight of 192.17 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile is sourced from PubChem (CID 170995800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).