5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate

C8H13N2O4P — CID 169223046

IUPAC5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate
SMILESO.O=P(O)(O)c1ccc2c(n1)CCNC2
InChIInChI=1S/C8H11N2O3P.H2O/c11-14(12,13)8-2-1-6-5-9-4-3-7(6)10-8;/h1-2,9H,3-5H2,(H2,11,12,13);1H2
InChIKeyNFQAQKJAAHKQLD-UHFFFAOYSA-N
MW232.18 g/mol
LogP-1.29
Rot. Bonds1

About 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate

5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate (PubChem CID 169223046) has the molecular formula C8H13N2O4P and a molecular weight of 232.18 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate
PubChem CID169223046
Molecular FormulaC8H13N2O4P
Molecular Weight232.18 g/mol
Exact Mass232.06
IUPAC Name5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate
SMILESO.O=P(O)(O)c1ccc2c(n1)CCNC2
InChIInChI=1S/C8H11N2O3P.H2O/c11-14(12,13)8-2-1-6-5-9-4-3-7(6)10-8;/h1-2,9H,3-5H2,(H2,11,12,13);1H2
InChIKeyNFQAQKJAAHKQLD-UHFFFAOYSA-N
XLogP-1.29
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethoxy(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)phosphinic acid
CID 167153787
2-(4-chlorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 91117667
N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,2-c]azepine-2-carboxamide
CID 170622526
2-(4-fluorophenoxy)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 122460375
2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 164606168
4-phenyl-N-(1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-8-yl)benzamide
CID 142094964
3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate
CID 175591694
1,2,3,4,6,7,8,9-octahydrobenzo[b][1,6]naphthyridine
CID 13193877
2-(2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 138750468
1-(2-amino-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethanone
CID 105444993
1-(2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethanone
CID 105464586
5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylmethanol;hydrochloride
CID 170900386

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate?
The IUPAC name of 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate (CID 169223046) is 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate.
What is the SMILES notation for 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate?
The canonical SMILES for 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate is O.O=P(O)(O)c1ccc2c(n1)CCNC2.
What is the InChIKey of 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate?
The InChIKey is NFQAQKJAAHKQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O3P.H2O/c11-14(12,13)8-2-1-6-5-9-4-3-7(6)10-8;/h1-2,9H,3-5H2,(H2,11,12,13);1H2.
What are the key properties of 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate?
5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate has a molecular weight of 232.18 g/mol, XLogP of -1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylphosphonic acid;hydrate is sourced from PubChem (CID 169223046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).