4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile

C15H13N3O3 — CID 63884634

IUPAC4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1ccnc(C#N)c1
InChIInChI=1S/C15H13N3O3/c1-10-6-15(11(2)5-14(10)18(19)20)21-9-12-3-4-17-13(7-12)8-16/h3-7H,9H2,1-2H3
InChIKeyDWRLQFDMTBRNAJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.06
Rot. Bonds4

About 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile

4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 63884634) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID63884634
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1ccnc(C#N)c1
InChIInChI=1S/C15H13N3O3/c1-10-6-15(11(2)5-14(10)18(19)20)21-9-12-3-4-17-13(7-12)8-16/h3-7H,9H2,1-2H3
InChIKeyDWRLQFDMTBRNAJ-UHFFFAOYSA-N
XLogP3.06
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
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

4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63885407
4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884238
4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
CID 63881772
4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
4-[(2-ethoxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63883843
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
4-[(2-acetylphenoxy)methyl]pyridine-2-carbonitrile
CID 63882534
2-chloro-6-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine
CID 79243325
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 107671245
[3-[(2,5-dimethyl-4-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 63184291
4-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201670
2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile (CID 63884634) is 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile is Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccnc(C#N)c1.
What is the InChIKey of 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is DWRLQFDMTBRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10-6-15(11(2)5-14(10)18(19)20)21-9-12-3-4-17-13(7-12)8-16/h3-7H,9H2,1-2H3.
What are the key properties of 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile?
4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 283.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63884634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).