6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile

C9H8N2O4 — CID 171027355

IUPAC6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
SMILESCOc1ccc(CO)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c1-15-8-3-2-6(5-12)7(4-10)9(8)11(13)14/h2-3,12H,5H2,1H3
InChIKeyQIWGYTAGKIUGIW-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.97
Rot. Bonds3

About 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile

6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile (PubChem CID 171027355) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
PubChem CID171027355
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
SMILESCOc1ccc(CO)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c1-15-8-3-2-6(5-12)7(4-10)9(8)11(13)14/h2-3,12H,5H2,1H3
InChIKeyQIWGYTAGKIUGIW-UHFFFAOYSA-N
XLogP0.97
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
CID 131297253
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
[2-(3-methoxy-2-nitrophenoxy)phenyl]methanol
CID 107713464
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile?
The IUPAC name of 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile (CID 171027355) is 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile.
What is the SMILES notation for 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile?
The canonical SMILES for 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile is COc1ccc(CO)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile?
The InChIKey is QIWGYTAGKIUGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-15-8-3-2-6(5-12)7(4-10)9(8)11(13)14/h2-3,12H,5H2,1H3.
What are the key properties of 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile?
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile has a molecular weight of 208.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile is sourced from PubChem (CID 171027355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).