2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine

C12H20N4O2 — CID 80839068

IUPAC2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCCC(CC)C(C)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-4-9(5-2)8(3)14-12-10(16(17)18)6-7-11(13)15-12/h6-9H,4-5H2,1-3H3,(H3,13,14,15)
InChIKeyIILZCPZYNKYPIN-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.81
Rot. Bonds6

About 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine

2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine (PubChem CID 80839068) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
PubChem CID80839068
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCCC(CC)C(C)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-4-9(5-2)8(3)14-12-10(16(17)18)6-7-11(13)15-12/h6-9H,4-5H2,1-3H3,(H3,13,14,15)
InChIKeyIILZCPZYNKYPIN-UHFFFAOYSA-N
XLogP2.81
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
2-N-[5-(diethylamino)pentan-2-yl]-3-nitropyridine-2,6-diamine
CID 80772125
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80800240
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 80841044
2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
CID 80836746
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 80792164
2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
CID 80805005

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine (CID 80839068) is 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine is CCC(CC)C(C)Nc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine?
The InChIKey is IILZCPZYNKYPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-9(5-2)8(3)14-12-10(16(17)18)6-7-11(13)15-12/h6-9H,4-5H2,1-3H3,(H3,13,14,15).
What are the key properties of 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine?
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80839068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).