4-methoxy-3-methyl-2-nitrobenzonitrile

C9H8N2O3 — CID 58377381

IUPAC4-methoxy-3-methyl-2-nitrobenzonitrile
SMILESCOc1ccc(C#N)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H8N2O3/c1-6-8(14-2)4-3-7(5-10)9(6)11(12)13/h3-4H,1-2H3
InChIKeyHAKXFPNDPIECCE-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.78
Rot. Bonds2

About 4-methoxy-3-methyl-2-nitrobenzonitrile

4-methoxy-3-methyl-2-nitrobenzonitrile (PubChem CID 58377381) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-nitrobenzonitrile
PubChem CID58377381
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-methoxy-3-methyl-2-nitrobenzonitrile
SMILESCOc1ccc(C#N)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H8N2O3/c1-6-8(14-2)4-3-7(5-10)9(6)11(12)13/h3-4H,1-2H3
InChIKeyHAKXFPNDPIECCE-UHFFFAOYSA-N
XLogP1.78
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
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

3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
(4-cyanato-2-methyl-3-nitrophenyl) cyanate
CID 151962343
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
3-methoxy-2-nitro-4-sulfanylbenzonitrile
CID 171028247
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
3-methoxy-2,6-dimethylaniline;1-methoxy-2,4-dimethyl-3-nitrobenzene
CID 160582326
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
5-methoxy-4-nitropyridine-3-carbonitrile
CID 130938715
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-nitrobenzonitrile?
The IUPAC name of 4-methoxy-3-methyl-2-nitrobenzonitrile (CID 58377381) is 4-methoxy-3-methyl-2-nitrobenzonitrile.
What is the SMILES notation for 4-methoxy-3-methyl-2-nitrobenzonitrile?
The canonical SMILES for 4-methoxy-3-methyl-2-nitrobenzonitrile is COc1ccc(C#N)c([N+](=O)[O-])c1C.
What is the InChIKey of 4-methoxy-3-methyl-2-nitrobenzonitrile?
The InChIKey is HAKXFPNDPIECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6-8(14-2)4-3-7(5-10)9(6)11(12)13/h3-4H,1-2H3.
What are the key properties of 4-methoxy-3-methyl-2-nitrobenzonitrile?
4-methoxy-3-methyl-2-nitrobenzonitrile has a molecular weight of 192.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-nitrobenzonitrile is sourced from PubChem (CID 58377381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).