2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine

C13H16N4O3 — CID 80805005

IUPAC2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
SMILESCC(CCc1ccco1)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-9(4-5-10-3-2-8-20-10)15-13-11(17(18)19)6-7-12(14)16-13/h2-3,6-9H,4-5H2,1H3,(H3,14,15,16)
InChIKeyASZCDQZLDMNANC-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.60
Rot. Bonds6

About 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine

2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine (PubChem CID 80805005) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
PubChem CID80805005
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
SMILESCC(CCc1ccco1)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-9(4-5-10-3-2-8-20-10)15-13-11(17(18)19)6-7-12(14)16-13/h2-3,6-9H,4-5H2,1H3,(H3,14,15,16)
InChIKeyASZCDQZLDMNANC-UHFFFAOYSA-N
XLogP2.60
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
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

N-[4-(furan-2-yl)butan-2-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280485
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
2-N-[5-(diethylamino)pentan-2-yl]-3-nitropyridine-2,6-diamine
CID 80772125
6-N-ethyl-2-N-[1-(furan-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
CID 80781940
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300
N-[(2R)-4-(furan-2-yl)butan-2-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 51432873
2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
CID 80836746
2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
CID 104815065
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-4-nitropyridin-2-amine
CID 103888310
3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80800240
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80979448

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine (CID 80805005) is 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine is CC(CCc1ccco1)Nc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine?
The InChIKey is ASZCDQZLDMNANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(4-5-10-3-2-8-20-10)15-13-11(17(18)19)6-7-12(14)16-13/h2-3,6-9H,4-5H2,1H3,(H3,14,15,16).
What are the key properties of 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine?
2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine has a molecular weight of 276.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80805005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).