2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile

C12H11N7O2 — CID 80930017

IUPAC2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N7O2/c1-18(9-5-3-2-4-8(9)6-13)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,14H2,1H3,(H,15,16,17)
InChIKeyWXRGNKTYEQLMDY-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.31
Rot. Bonds4

About 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile

2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile (PubChem CID 80930017) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
PubChem CID80930017
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N7O2/c1-18(9-5-3-2-4-8(9)6-13)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,14H2,1H3,(H,15,16,17)
InChIKeyWXRGNKTYEQLMDY-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

4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80904305
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
6-hydrazinyl-N-(4-methoxyphenyl)-N-methyl-5-nitropyrimidin-4-amine
CID 80900384
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
CID 80839058
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
N-[(2-fluorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80898186
N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80898821
N-[(2-bromophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80899819
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
The IUPAC name of 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile (CID 80930017) is 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile is CN(c1ccccc1C#N)c1ncnc(NN)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
The InChIKey is WXRGNKTYEQLMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-18(9-5-3-2-4-8(9)6-13)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 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile?
2-[(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 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 80930017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).