3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile

C10H13N5O2 — CID 80828258

IUPAC3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2/c1-7(5-6-11)14(2)10-8(15(16)17)3-4-9(12)13-10/h3-4,7H,5H2,1-2H3,(H2,12,13)
InChIKeyUQCVRFLQUFIFNY-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.31
Rot. Bonds4

About 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile

3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile (PubChem CID 80828258) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
PubChem CID80828258
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2/c1-7(5-6-11)14(2)10-8(15(16)17)3-4-9(12)13-10/h3-4,7H,5H2,1-2H3,(H2,12,13)
InChIKeyUQCVRFLQUFIFNY-UHFFFAOYSA-N
XLogP1.31
TPSA109.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80809884
2-N-methyl-3-nitro-2-N-pentan-2-ylpyridine-2,6-diamine
CID 80793650
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568
3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
CID 63672083
2-N-(2-methoxyethyl)-2-N-(1-methoxypropan-2-yl)-3-nitropyridine-2,6-diamine
CID 80821307
2-[(6-amino-3-nitro-2-pyridinyl)-ethylamino]ethanol
CID 80790273
2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 63228520
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
2-N-butan-2-yl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80774148
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile?
The IUPAC name of 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile (CID 80828258) is 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile is CC(CC#N)N(C)c1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile?
The InChIKey is UQCVRFLQUFIFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-7(5-6-11)14(2)10-8(15(16)17)3-4-9(12)13-10/h3-4,7H,5H2,1-2H3,(H2,12,13).
What are the key properties of 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile?
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile has a molecular weight of 235.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile is sourced from PubChem (CID 80828258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).