2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole

C14H10ClNO3 — CID 2806671

IUPAC2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole
SMILESClc1ccc2c(c1)NC(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C14H10ClNO3/c15-9-2-4-11-10(6-9)16-14(19-11)8-1-3-12-13(5-8)18-7-17-12/h1-6,14,16H,7H2
InChIKeyPMDAXBPIDQDLPQ-UHFFFAOYSA-N
MW275.69 g/mol
LogP3.57
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole

2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole (PubChem CID 2806671) has the molecular formula C14H10ClNO3 and a molecular weight of 275.69 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole
PubChem CID2806671
Molecular FormulaC14H10ClNO3
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole
SMILESClc1ccc2c(c1)NC(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C14H10ClNO3/c15-9-2-4-11-10(6-9)16-14(19-11)8-1-3-12-13(5-8)18-7-17-12/h1-6,14,16H,7H2
InChIKeyPMDAXBPIDQDLPQ-UHFFFAOYSA-N
XLogP3.57
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile
CID 2799099
2-(1,3-benzodioxol-5-yl)-1,3-oxazolidine
CID 71380359
(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858271
3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 116837297
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
8-chloro-1,3,4,4a,10,10a-hexahydropyrano[4,3-b][1,4]benzoxazine
CID 115825530
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
5-chloro-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
CID 2797171
6-(1,3-benzodioxol-5-yl)-10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896220
(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 39320078
7-chloro-3-(4-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 101467782
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole (CID 2806671) is 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole is Clc1ccc2c(c1)NC(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole?
The InChIKey is PMDAXBPIDQDLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3/c15-9-2-4-11-10(6-9)16-14(19-11)8-1-3-12-13(5-8)18-7-17-12/h1-6,14,16H,7H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole?
2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole has a molecular weight of 275.69 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-chloro-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 2806671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).