6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide

C14H13ClN2O3 — CID 78800618

IUPAC6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN2O3/c15-13-4-2-10(8-17-13)14(20)16-6-5-9-1-3-11(18)12(19)7-9/h1-4,7-8,18-19H,5-6H2,(H,16,20)
InChIKeyZSVSWJSHPBETJU-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.12
Rot. Bonds4

About 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide

6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 78800618) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID78800618
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN2O3/c15-13-4-2-10(8-17-13)14(20)16-6-5-9-1-3-11(18)12(19)7-9/h1-4,7-8,18-19H,5-6H2,(H,16,20)
InChIKeyZSVSWJSHPBETJU-UHFFFAOYSA-N
XLogP2.12
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
CID 78796775
4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796564
6-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridine-3-carboxamide
CID 103744003
6-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyridine-3-carboxamide
CID 103842424
6-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 16613764
2,6-dichloro-N-[2-(4-hydroxyphenyl)ethyl]pyridine-4-carboxamide
CID 61237115
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
4-(difluoromethoxy)-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796652
6-chloro-N-[(E)-pent-3-enyl]pyridine-3-carboxamide
CID 115627725
3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 78796639

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide (CID 78800618) is 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide is O=C(NCCc1ccc(O)c(O)c1)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is ZSVSWJSHPBETJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-13-4-2-10(8-17-13)14(20)16-6-5-9-1-3-11(18)12(19)7-9/h1-4,7-8,18-19H,5-6H2,(H,16,20).
What are the key properties of 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide?
6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 292.72 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 78800618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).