5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile

C10H12N4O3 — CID 86818327

IUPAC5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCC(O)CN(C)c1cnc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O3/c1-7(15)6-13(2)8-3-10(14(16)17)9(4-11)12-5-8/h3,5,7,15H,6H2,1-2H3
InChIKeySUHQZQKXOQKXGL-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.68
Rot. Bonds4

About 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile

5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile (PubChem CID 86818327) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile
PubChem CID86818327
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCC(O)CN(C)c1cnc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O3/c1-7(15)6-13(2)8-3-10(14(16)17)9(4-11)12-5-8/h3,5,7,15H,6H2,1-2H3
InChIKeySUHQZQKXOQKXGL-UHFFFAOYSA-N
XLogP0.68
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.68
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

2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 62335404
5-bromo-3-nitropyridine-2-carbonitrile
CID 2769698
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
CID 170826744
5-(3-fluorophenyl)-3-nitropyridine-2-carbonitrile
CID 46314520
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
3-hydroxy-5-nitropyridine-2-carbonitrile
CID 130776817
1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
CID 62337373
S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate
CID 170480812
3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 122064710
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 124861469

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile (CID 86818327) is 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile is CC(O)CN(C)c1cnc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is SUHQZQKXOQKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-7(15)6-13(2)8-3-10(14(16)17)9(4-11)12-5-8/h3,5,7,15H,6H2,1-2H3.
What are the key properties of 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile?
5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 236.23 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxypropyl(methyl)amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 86818327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).