3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine

C14H16N4O2 — CID 80759844

IUPAC3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
SMILESCC(C)c1cccc(Nc2nc(N)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-9(2)10-4-3-5-11(8-10)16-14-12(18(19)20)6-7-13(15)17-14/h3-9H,1-2H3,(H3,15,16,17)
InChIKeyKBCIBZJYMZGAAP-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.44
Rot. Bonds4

About 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine

3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine (PubChem CID 80759844) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
PubChem CID80759844
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
SMILESCC(C)c1cccc(Nc2nc(N)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-9(2)10-4-3-5-11(8-10)16-14-12(18(19)20)6-7-13(15)17-14/h3-9H,1-2H3,(H3,15,16,17)
InChIKeyKBCIBZJYMZGAAP-UHFFFAOYSA-N
XLogP3.44
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.44
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

5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80759446
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
5-nitro-6-(3-propan-2-ylphenoxy)pyridin-2-amine
CID 80864810
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
2-N-(3-bromo-4-chlorophenyl)-3-nitropyridine-2,6-diamine
CID 80855442
2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 104782017
6-chloro-2-N-(3-propan-2-ylphenyl)pyridine-2,3-diamine
CID 113316745
2-methyl-4-N-(3-propan-2-ylphenyl)-1H-imidazole-4,5-diamine
CID 55012235
3,5-dichloro-6-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 102754630
3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
CID 80807970
2-N-(3-chloro-5-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 107371066
6-N-(3-aminophenyl)-3-nitropyridine-2,6-diamine
CID 79825461

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine?
The IUPAC name of 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine (CID 80759844) is 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine is CC(C)c1cccc(Nc2nc(N)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine?
The InChIKey is KBCIBZJYMZGAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9(2)10-4-3-5-11(8-10)16-14-12(18(19)20)6-7-13(15)17-14/h3-9H,1-2H3,(H3,15,16,17).
What are the key properties of 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine?
3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine has a molecular weight of 272.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine is sourced from PubChem (CID 80759844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).