1-chloro-2H-benzo[e][1,3]benzoxazole

C11H8ClNO — CID 154258852

IUPAC1-chloro-2H-benzo[e][1,3]benzoxazole
SMILESClN1COc2ccc3ccccc3c21
InChIInChI=1S/C11H8ClNO/c12-13-7-14-10-6-5-8-3-1-2-4-9(8)11(10)13/h1-6H,7H2
InChIKeyODUHSDOXJGNCMP-UHFFFAOYSA-N
MW205.64 g/mol
LogP3.15
Rot. Bonds

About 1-chloro-2H-benzo[e][1,3]benzoxazole

1-chloro-2H-benzo[e][1,3]benzoxazole (PubChem CID 154258852) has the molecular formula C11H8ClNO and a molecular weight of 205.64 g/mol. Its IUPAC name is 1-chloro-2H-benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name1-chloro-2H-benzo[e][1,3]benzoxazole
PubChem CID154258852
Molecular FormulaC11H8ClNO
Molecular Weight205.64 g/mol
Exact Mass205.03
IUPAC Name1-chloro-2H-benzo[e][1,3]benzoxazole
SMILESClN1COc2ccc3ccccc3c21
InChIInChI=1S/C11H8ClNO/c12-13-7-14-10-6-5-8-3-1-2-4-9(8)11(10)13/h1-6H,7H2
InChIKeyODUHSDOXJGNCMP-UHFFFAOYSA-N
XLogP3.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 58185057
12,18-dioxa-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 129289170
2-(1-methyl-2,3-dihydrobenzo[f][1,4]benzoxazin-2-yl)ethanamine
CID 84630321
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
1,2-dihydrobenzo[e][1,3]benzoxazole
CID 67826426
1,2-dihydrobenzo[e][1]benzofuran;hydrate
CID 118007569
2-(5-chloro-2-methylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 715259
2-(4-ethylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 5050043
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
13,13-ditert-butyl-12,14-dioxa-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 86213074
14-chloro-13,15-dioxa-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
CID 20820440

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2H-benzo[e][1,3]benzoxazole?
The IUPAC name of 1-chloro-2H-benzo[e][1,3]benzoxazole (CID 154258852) is 1-chloro-2H-benzo[e][1,3]benzoxazole.
What is the SMILES notation for 1-chloro-2H-benzo[e][1,3]benzoxazole?
The canonical SMILES for 1-chloro-2H-benzo[e][1,3]benzoxazole is ClN1COc2ccc3ccccc3c21.
What is the InChIKey of 1-chloro-2H-benzo[e][1,3]benzoxazole?
The InChIKey is ODUHSDOXJGNCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO/c12-13-7-14-10-6-5-8-3-1-2-4-9(8)11(10)13/h1-6H,7H2.
What are the key properties of 1-chloro-2H-benzo[e][1,3]benzoxazole?
1-chloro-2H-benzo[e][1,3]benzoxazole has a molecular weight of 205.64 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2H-benzo[e][1,3]benzoxazole is sourced from PubChem (CID 154258852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).