4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile

C15H12N2O3 — CID 103760077

IUPAC4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c1-11-6-7-12(9-16)8-15(11)20-10-13-4-2-3-5-14(13)17(18)19/h2-8H,10H2,1H3
InChIKeyJIVUHMOLXUYGMP-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.35
Rot. Bonds4

About 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile

4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile (PubChem CID 103760077) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
PubChem CID103760077
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c1-11-6-7-12(9-16)8-15(11)20-10-13-4-2-3-5-14(13)17(18)19/h2-8H,10H2,1H3
InChIKeyJIVUHMOLXUYGMP-UHFFFAOYSA-N
XLogP3.35
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.35
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-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
1-chloro-4,5-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 118967411
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
2-[(5-cyano-2-methylphenoxy)methyl]benzohydrazide
CID 107661586
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile
CID 62468365
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107660168

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile (CID 103760077) is 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile is Cc1ccc(C#N)cc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile?
The InChIKey is JIVUHMOLXUYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-11-6-7-12(9-16)8-15(11)20-10-13-4-2-3-5-14(13)17(18)19/h2-8H,10H2,1H3.
What are the key properties of 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile?
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile has a molecular weight of 268.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 103760077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).