2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile

C11H14N4O3 — CID 82812716

IUPAC2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCCCN(CCO)c1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-2-5-14(6-7-16)11-10(15(17)18)9(8-12)3-4-13-11/h3-4,16H,2,5-7H2,1H3
InChIKeyRWFOOEUQDZPQLY-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.07
Rot. Bonds6

About 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile

2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 82812716) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID82812716
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCCCN(CCO)c1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O3/c1-2-5-14(6-7-16)11-10(15(17)18)9(8-12)3-4-13-11/h3-4,16H,2,5-7H2,1H3
InChIKeyRWFOOEUQDZPQLY-UHFFFAOYSA-N
XLogP1.07
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile (CID 82812716) is 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile is CCCN(CCO)c1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is RWFOOEUQDZPQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-5-14(6-7-16)11-10(15(17)18)9(8-12)3-4-13-11/h3-4,16H,2,5-7H2,1H3.
What are the key properties of 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile?
2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(propyl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82812716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).