4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile

C12H11N7O2 — CID 80904305

IUPAC4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N7O2/c1-18(9-4-2-8(6-13)3-5-9)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,14H2,1H3,(H,15,16,17)
InChIKeyVEYRBOIXEHCLHV-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.31
Rot. Bonds4

About 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile

4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile (PubChem CID 80904305) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
PubChem CID80904305
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N7O2/c1-18(9-4-2-8(6-13)3-5-9)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,14H2,1H3,(H,15,16,17)
InChIKeyVEYRBOIXEHCLHV-UHFFFAOYSA-N
XLogP1.31
TPSA134.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydrazinyl-N-(4-methoxyphenyl)-N-methyl-5-nitropyrimidin-4-amine
CID 80900384
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80930017
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
6-hydrazinyl-N-methyl-N-(4-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 80896563
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
6-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80896203
N-(cyclopropylmethyl)-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80899454
4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile
CID 62981573
6-hydrazinyl-N-methyl-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 80902263

Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
The IUPAC name of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile (CID 80904305) is 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)c1ncnc(NN)c1[N+](=O)[O-].
What is the InChIKey of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
The InChIKey is VEYRBOIXEHCLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-18(9-4-2-8(6-13)3-5-9)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile has a molecular weight of 285.27 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 80904305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).