2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile

C15H10N4O2 — CID 22236999

IUPAC2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile
SMILESN#CC(C#N)(Cc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O2/c16-10-15(11-17,9-13-3-1-2-8-18-13)12-4-6-14(7-5-12)19(20)21/h1-8H,9H2
InChIKeyZWEJBVHSCIDVQM-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.52
Rot. Bonds4

About 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile

2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile (PubChem CID 22236999) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile
PubChem CID22236999
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile
SMILESN#CC(C#N)(Cc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O2/c16-10-15(11-17,9-13-3-1-2-8-18-13)12-4-6-14(7-5-12)19(20)21/h1-8H,9H2
InChIKeyZWEJBVHSCIDVQM-UHFFFAOYSA-N
XLogP2.52
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.52
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

N-[2-(4-nitrophenyl)propan-2-yl]-3-pyridin-2-ylpropanamide
CID 71923903
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 43297299
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127
2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile
CID 130514083
N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine
CID 10613848
N'-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)oxamide
CID 2890332
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 25134109
2-chloro-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43718883
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile?
The IUPAC name of 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile (CID 22236999) is 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile?
The canonical SMILES for 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile is N#CC(C#N)(Cc1ccccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile?
The InChIKey is ZWEJBVHSCIDVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c16-10-15(11-17,9-13-3-1-2-8-18-13)12-4-6-14(7-5-12)19(20)21/h1-8H,9H2.
What are the key properties of 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile?
2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile has a molecular weight of 278.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-2-(pyridin-2-ylmethyl)propanedinitrile is sourced from PubChem (CID 22236999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).