3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole

C13H12ClNO — CID 115420984

IUPAC3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole
SMILESCC1Cc2c(CCl)noc2-c2ccccc21
InChIInChI=1S/C13H12ClNO/c1-8-6-11-12(7-14)15-16-13(11)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3
InChIKeyWZRJRPYBRGJWCB-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.74
Rot. Bonds1

About 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole

3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole (PubChem CID 115420984) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole
PubChem CID115420984
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole
SMILESCC1Cc2c(CCl)noc2-c2ccccc21
InChIInChI=1S/C13H12ClNO/c1-8-6-11-12(7-14)15-16-13(11)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3
InChIKeyWZRJRPYBRGJWCB-UHFFFAOYSA-N
XLogP3.74
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methanamine
CID 115420975
N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine
CID 115420977
3-(chloromethyl)-4-methyl-4H-indeno[2,1-d][1,2]oxazole
CID 130570397
2,4-dichloro-6-methyl-5,6-dihydrobenzo[h]quinazoline
CID 115420771
1-methyl-3-methylidene-1,2-dihydroindene
CID 59797400
6-methyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinazoline
CID 102255496
4,5-dihydrobenzo[g][1,2]benzoxazol-3-ylmethanol
CID 16641470
4-methyl-12-oxa-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),5,7,9,13,15(23),16,18,20-decaene
CID 163455601
1-methyl-3,4-diphenoxy-1,2-dihydronaphthalene
CID 159998004
3-chloro-6-methyl-5,6-dihydrobenzo[h]cinnoline
CID 115419533
5-methyl-1,3-diphenyl-4,5-dihydrobenzo[g]indazole
CID 12713181
1,4-dimethyl-1,2-dihydronaphthalene
CID 19377181

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole?
The IUPAC name of 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole (CID 115420984) is 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole?
The canonical SMILES for 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole is CC1Cc2c(CCl)noc2-c2ccccc21.
What is the InChIKey of 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole?
The InChIKey is WZRJRPYBRGJWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-8-6-11-12(7-14)15-16-13(11)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole?
3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole has a molecular weight of 233.70 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole is sourced from PubChem (CID 115420984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).