6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile

C12H16N4O3 — CID 103472842

IUPAC6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCCCCN(CCO)c1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-2-3-4-15(5-6-17)12-11(16(18)19)7-10(8-13)9-14-12/h7,9,17H,2-6H2,1H3
InChIKeyMZCKDYKTIJHTMK-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.46
Rot. Bonds7

About 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile

6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 103472842) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID103472842
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCCCCN(CCO)c1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-2-3-4-15(5-6-17)12-11(16(18)19)7-10(8-13)9-14-12/h7,9,17H,2-6H2,1H3
InChIKeyMZCKDYKTIJHTMK-UHFFFAOYSA-N
XLogP1.46
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.46
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

6-[butyl(2-hydroxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470370
2-[butyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81136682
2-[ethyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 60678518
6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472158
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile
CID 82812716
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 103470003
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
methyl 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403802

Frequently Asked Questions

What is the IUPAC name of 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile (CID 103472842) is 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile is CCCCN(CCO)c1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is MZCKDYKTIJHTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-3-4-15(5-6-17)12-11(16(18)19)7-10(8-13)9-14-12/h7,9,17H,2-6H2,1H3.
What are the key properties of 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).