(1-bromonaphthalen-2-yl) oxolane-2-carboxylate

C15H13BrO3 — CID 4876527

IUPAC(1-bromonaphthalen-2-yl) oxolane-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1Br)C1CCCO1
InChIInChI=1S/C15H13BrO3/c16-14-11-5-2-1-4-10(11)7-8-12(14)19-15(17)13-6-3-9-18-13/h1-2,4-5,7-8,13H,3,6,9H2
InChIKeyPVLVUMDRMOYFTO-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.69
Rot. Bonds2

About (1-bromonaphthalen-2-yl) oxolane-2-carboxylate

(1-bromonaphthalen-2-yl) oxolane-2-carboxylate (PubChem CID 4876527) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) oxolane-2-carboxylate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) oxolane-2-carboxylate
PubChem CID4876527
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name(1-bromonaphthalen-2-yl) oxolane-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1Br)C1CCCO1
InChIInChI=1S/C15H13BrO3/c16-14-11-5-2-1-4-10(11)7-8-12(14)19-15(17)13-6-3-9-18-13/h1-2,4-5,7-8,13H,3,6,9H2
InChIKeyPVLVUMDRMOYFTO-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-bromonaphthalen-2-yl) (2R)-oxolane-2-carboxylate
CID 2551276
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
(1-bromonaphthalen-2-yl) N-propan-2-ylcarbamate
CID 70693146
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 95347592
4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]morpholine-2-carboxamide
CID 49417784
N'-(2-naphthalen-1-yloxyacetyl)oxolane-2-carbohydrazide
CID 2870823
trans-(1R,2R)-2-(1-bromonaphthalen-2-yl)oxycyclohexan-1-ol
CID 93462017
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 8808173
N-[2-(1-bromonaphthalen-2-yl)oxyethyl]cyclopentanamine;oxalic acid
CID 2949268
9H-fluoren-9-ylmethyl oxane-2-carboxylate
CID 175742330
N-naphthalen-1-yl-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 2979685
4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855272

Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) oxolane-2-carboxylate?
The IUPAC name of (1-bromonaphthalen-2-yl) oxolane-2-carboxylate (CID 4876527) is (1-bromonaphthalen-2-yl) oxolane-2-carboxylate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) oxolane-2-carboxylate?
The canonical SMILES for (1-bromonaphthalen-2-yl) oxolane-2-carboxylate is O=C(Oc1ccc2ccccc2c1Br)C1CCCO1.
What is the InChIKey of (1-bromonaphthalen-2-yl) oxolane-2-carboxylate?
The InChIKey is PVLVUMDRMOYFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c16-14-11-5-2-1-4-10(11)7-8-12(14)19-15(17)13-6-3-9-18-13/h1-2,4-5,7-8,13H,3,6,9H2.
What are the key properties of (1-bromonaphthalen-2-yl) oxolane-2-carboxylate?
(1-bromonaphthalen-2-yl) oxolane-2-carboxylate has a molecular weight of 321.17 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) oxolane-2-carboxylate is sourced from PubChem (CID 4876527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).