6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol

C18H25ClN4O4 — CID 164948661

IUPAC6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol
SMILESCN(CCO)c1ccc(C=O)cn1.CNCCO.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H12N2O2.C6H4ClNO.C3H9NO/c1-11(4-5-12)9-3-2-8(7-13)6-10-9;7-6-2-1-5(4-9)3-8-6;1-4-2-3-5/h2-3,6-7,12H,4-5H2,1H3;1-4H;4-5H,2-3H2,1H3
InChIKeyAFKWDGMBPKCKQD-UHFFFAOYSA-N
MW396.88 g/mol
LogP1.07
Rot. Bonds7

About 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol

6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol (PubChem CID 164948661) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol.

Molecular Properties

Compound Name6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol
PubChem CID164948661
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol
SMILESCN(CCO)c1ccc(C=O)cn1.CNCCO.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H12N2O2.C6H4ClNO.C3H9NO/c1-11(4-5-12)9-3-2-8(7-13)6-10-9;7-6-2-1-5(4-9)3-8-6;1-4-2-3-5/h2-3,6-7,12H,4-5H2,1H3;1-4H;4-5H,2-3H2,1H3
InChIKeyAFKWDGMBPKCKQD-UHFFFAOYSA-N
XLogP1.07
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol?
The IUPAC name of 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol (CID 164948661) is 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol.
What is the SMILES notation for 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol?
The canonical SMILES for 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol is CN(CCO)c1ccc(C=O)cn1.CNCCO.O=Cc1ccc(Cl)nc1.
What is the InChIKey of 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol?
The InChIKey is AFKWDGMBPKCKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C6H4ClNO.C3H9NO/c1-11(4-5-12)9-3-2-8(7-13)6-10-9;7-6-2-1-5(4-9)3-8-6;1-4-2-3-5/h2-3,6-7,12H,4-5H2,1H3;1-4H;4-5H,2-3H2,1H3.
What are the key properties of 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol?
6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol has a molecular weight of 396.88 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-3-carbaldehyde;6-[2-hydroxyethyl(methyl)amino]pyridine-3-carbaldehyde;2-(methylamino)ethanol is sourced from PubChem (CID 164948661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).