3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile

C8H11N7O2 — CID 80916272

IUPAC3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N7O2/c1-14(4-2-3-9)8-6(15(16)17)7(13-10)11-5-12-8/h5H,2,4,10H2,1H3,(H,11,12,13)
InChIKeyXKIQRRLBQZKAJR-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.02
Rot. Bonds5

About 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile

3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile (PubChem CID 80916272) has the molecular formula C8H11N7O2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
PubChem CID80916272
Molecular FormulaC8H11N7O2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N7O2/c1-14(4-2-3-9)8-6(15(16)17)7(13-10)11-5-12-8/h5H,2,4,10H2,1H3,(H,11,12,13)
InChIKeyXKIQRRLBQZKAJR-UHFFFAOYSA-N
XLogP0.02
TPSA134.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.02
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

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-5-nitro-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 80914009
N-(cyclopropylmethyl)-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80899454
6-hydrazinyl-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 80929408
3-[(6-hydrazinyl-5-propylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80916482
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80904305
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
N-ethyl-6-hydrazinyl-5-nitro-N-propylpyrimidin-4-amine
CID 80943828
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80930017
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80898821

Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile (CID 80916272) is 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile is CN(CCC#N)c1ncnc(NN)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile?
The InChIKey is XKIQRRLBQZKAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O2/c1-14(4-2-3-9)8-6(15(16)17)7(13-10)11-5-12-8/h5H,2,4,10H2,1H3,(H,11,12,13).
What are the key properties of 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile?
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile has a molecular weight of 237.22 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile is sourced from PubChem (CID 80916272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).