5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine

C8H14N4O2 — CID 162519842

IUPAC5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine
SMILESCC(C)C1(N)NC=C([N+](=O)[O-])C=C1N
InChIInChI=1S/C8H14N4O2/c1-5(2)8(10)7(9)3-6(4-11-8)12(13)14/h3-5,11H,9-10H2,1-2H3
InChIKeyXTZNXBUICIRCMW-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.14
Rot. Bonds2

About 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine

5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine (PubChem CID 162519842) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine.

Molecular Properties

Compound Name5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine
PubChem CID162519842
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine
SMILESCC(C)C1(N)NC=C([N+](=O)[O-])C=C1N
InChIInChI=1S/C8H14N4O2/c1-5(2)8(10)7(9)3-6(4-11-8)12(13)14/h3-5,11H,9-10H2,1-2H3
InChIKeyXTZNXBUICIRCMW-UHFFFAOYSA-N
XLogP-0.14
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine?
The IUPAC name of 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine (CID 162519842) is 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine.
What is the SMILES notation for 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine?
The canonical SMILES for 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine is CC(C)C1(N)NC=C([N+](=O)[O-])C=C1N.
What is the InChIKey of 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine?
The InChIKey is XTZNXBUICIRCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5(2)8(10)7(9)3-6(4-11-8)12(13)14/h3-5,11H,9-10H2,1-2H3.
What are the key properties of 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine?
5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine has a molecular weight of 198.23 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine is sourced from PubChem (CID 162519842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).