6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate

C19H18Br2N4O5 — CID 157433547

IUPAC6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)cnc2NC1=O.O=C1Nc2ncc(Br)cc2CC1CO
InChIInChI=1S/C10H9BrN2O3.C9H9BrN2O2/c1-16-10(15)7-3-5-2-6(11)4-12-8(5)13-9(7)14;10-7-2-5-1-6(4-13)9(14)12-8(5)11-3-7/h2,4,7H,3H2,1H3,(H,12,13,14);2-3,6,13H,1,4H2,(H,11,12,14)
InChIKeyBQVFIVDKSUJPAF-UHFFFAOYSA-N
MW542.18 g/mol
LogP2.08
Rot. Bonds2

About 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate

6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate (PubChem CID 157433547) has the molecular formula C19H18Br2N4O5 and a molecular weight of 542.18 g/mol. Its IUPAC name is 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
PubChem CID157433547
Molecular FormulaC19H18Br2N4O5
Molecular Weight542.18 g/mol
Exact Mass539.96
IUPAC Name6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)cnc2NC1=O.O=C1Nc2ncc(Br)cc2CC1CO
InChIInChI=1S/C10H9BrN2O3.C9H9BrN2O2/c1-16-10(15)7-3-5-2-6(11)4-12-8(5)13-9(7)14;10-7-2-5-1-6(4-13)9(14)12-8(5)11-3-7/h2,4,7H,3H2,1H3,(H,12,13,14);2-3,6,13H,1,4H2,(H,11,12,14)
InChIKeyBQVFIVDKSUJPAF-UHFFFAOYSA-N
XLogP2.08
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.18
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate (CID 157433547) is 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate is COC(=O)C1Cc2cc(Br)cnc2NC1=O.O=C1Nc2ncc(Br)cc2CC1CO.
What is the InChIKey of 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
The InChIKey is BQVFIVDKSUJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O3.C9H9BrN2O2/c1-16-10(15)7-3-5-2-6(11)4-12-8(5)13-9(7)14;10-7-2-5-1-6(4-13)9(14)12-8(5)11-3-7/h2,4,7H,3H2,1H3,(H,12,13,14);2-3,6,13H,1,4H2,(H,11,12,14).
What are the key properties of 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate has a molecular weight of 542.18 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 157433547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).