2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile

C9H8F2N4O3 — CID 104858403

IUPAC2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC(F)(F)CO)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N4O3/c10-9(11,5-16)4-14-8-7(15(17)18)6(3-12)1-2-13-8/h1-2,16H,4-5H2,(H,13,14)
InChIKeyJFZDFWPHEHSMTJ-UHFFFAOYSA-N
MW258.18 g/mol
LogP0.90
Rot. Bonds5

About 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile

2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 104858403) has the molecular formula C9H8F2N4O3 and a molecular weight of 258.18 g/mol. Its IUPAC name is 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID104858403
Molecular FormulaC9H8F2N4O3
Molecular Weight258.18 g/mol
Exact Mass258.06
IUPAC Name2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC(F)(F)CO)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N4O3/c10-9(11,5-16)4-14-8-7(15(17)18)6(3-12)1-2-13-8/h1-2,16H,4-5H2,(H,13,14)
InChIKeyJFZDFWPHEHSMTJ-UHFFFAOYSA-N
XLogP0.90
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile (CID 104858403) is 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(NCC(F)(F)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is JFZDFWPHEHSMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O3/c10-9(11,5-16)4-14-8-7(15(17)18)6(3-12)1-2-13-8/h1-2,16H,4-5H2,(H,13,14).
What are the key properties of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 258.18 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 104858403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).