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

C10H12N4O4 — CID 2882046

IUPAC2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1N(CCO)CCO
InChIInChI=1S/C10H12N4O4/c11-6-8-5-9(14(17)18)7-12-10(8)13(1-3-15)2-4-16/h5,7,15-16H,1-4H2
InChIKeyZWSRNRUWEOYPQO-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.35
Rot. Bonds6

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

2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 2882046) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID2882046
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1N(CCO)CCO
InChIInChI=1S/C10H12N4O4/c11-6-8-5-9(14(17)18)7-12-10(8)13(1-3-15)2-4-16/h5,7,15-16H,1-4H2
InChIKeyZWSRNRUWEOYPQO-UHFFFAOYSA-N
XLogP-0.35
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile (CID 2882046) is 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1N(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is ZWSRNRUWEOYPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c11-6-8-5-9(14(17)18)7-12-10(8)13(1-3-15)2-4-16/h5,7,15-16H,1-4H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile?
2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 252.23 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 2882046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).