3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide

C14H12BrNO3 — CID 57040975

IUPAC3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide
SMILESNC(=O)CC(C=O)c1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C14H12BrNO3/c15-10-2-3-11-8(5-10)1-4-12(18)14(11)9(7-17)6-13(16)19/h1-5,7,9,18H,6H2,(H2,16,19)
InChIKeyROGYMGZUERDHLQ-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.47
Rot. Bonds4

About 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide

3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide (PubChem CID 57040975) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide.

Molecular Properties

Compound Name3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide
PubChem CID57040975
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide
SMILESNC(=O)CC(C=O)c1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C14H12BrNO3/c15-10-2-3-11-8(5-10)1-4-12(18)14(11)9(7-17)6-13(16)19/h1-5,7,9,18H,6H2,(H2,16,19)
InChIKeyROGYMGZUERDHLQ-UHFFFAOYSA-N
XLogP2.47
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide?
The IUPAC name of 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide (CID 57040975) is 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide.
What is the SMILES notation for 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide?
The canonical SMILES for 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide is NC(=O)CC(C=O)c1c(O)ccc2cc(Br)ccc12.
What is the InChIKey of 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide?
The InChIKey is ROGYMGZUERDHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-10-2-3-11-8(5-10)1-4-12(18)14(11)9(7-17)6-13(16)19/h1-5,7,9,18H,6H2,(H2,16,19).
What are the key properties of 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide?
3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide has a molecular weight of 322.16 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-hydroxynaphthalen-1-yl)-4-oxobutanamide is sourced from PubChem (CID 57040975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).