3-methyl-4-(3-nitrophenoxy)benzonitrile

C14H10N2O3 — CID 54915744

IUPAC3-methyl-4-(3-nitrophenoxy)benzonitrile
SMILESCc1cc(C#N)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O3/c1-10-7-11(9-15)5-6-14(10)19-13-4-2-3-12(8-13)16(17)18/h2-8H,1H3
InChIKeyZADYMDLPFMUEJV-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.57
Rot. Bonds3

About 3-methyl-4-(3-nitrophenoxy)benzonitrile

3-methyl-4-(3-nitrophenoxy)benzonitrile (PubChem CID 54915744) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-methyl-4-(3-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(3-nitrophenoxy)benzonitrile
PubChem CID54915744
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name3-methyl-4-(3-nitrophenoxy)benzonitrile
SMILESCc1cc(C#N)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O3/c1-10-7-11(9-15)5-6-14(10)19-13-4-2-3-12(8-13)16(17)18/h2-8H,1H3
InChIKeyZADYMDLPFMUEJV-UHFFFAOYSA-N
XLogP3.57
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.57
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

4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid
CID 139963516
3-(4-formyl-2-methylphenoxy)benzonitrile
CID 62121795
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-nitrophenoxy)benzonitrile?
The IUPAC name of 3-methyl-4-(3-nitrophenoxy)benzonitrile (CID 54915744) is 3-methyl-4-(3-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-methyl-4-(3-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-methyl-4-(3-nitrophenoxy)benzonitrile is Cc1cc(C#N)ccc1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-(3-nitrophenoxy)benzonitrile?
The InChIKey is ZADYMDLPFMUEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-10-7-11(9-15)5-6-14(10)19-13-4-2-3-12(8-13)16(17)18/h2-8H,1H3.
What are the key properties of 3-methyl-4-(3-nitrophenoxy)benzonitrile?
3-methyl-4-(3-nitrophenoxy)benzonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-nitrophenoxy)benzonitrile is sourced from PubChem (CID 54915744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).