5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole

C14H18ClNO — CID 176945226

IUPAC5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole
SMILESCc1nc2cc(Cl)c(C(C)C)c(C(C)C)c2o1
InChIInChI=1S/C14H18ClNO/c1-7(2)12-10(15)6-11-14(13(12)8(3)4)17-9(5)16-11/h6-8H,1-5H3
InChIKeyFPCFQZZQHBMMER-UHFFFAOYSA-N
MW251.76 g/mol
LogP5.04
Rot. Bonds2

About 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole

5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole (PubChem CID 176945226) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole
PubChem CID176945226
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole
SMILESCc1nc2cc(Cl)c(C(C)C)c(C(C)C)c2o1
InChIInChI=1S/C14H18ClNO/c1-7(2)12-10(15)6-11-14(13(12)8(3)4)17-9(5)16-11/h6-8H,1-5H3
InChIKeyFPCFQZZQHBMMER-UHFFFAOYSA-N
XLogP5.04
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.76
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(7-chloro-2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 83898908
5-chloro-2-methyl-7-(trifluoromethyl)-1,3-benzoxazole
CID 82231721
7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole
CID 82233655
2-amino-2-(5-chloro-2-methyl-1,3-benzoxazol-7-yl)ethanol
CID 83892709
2-methyl-5,6-di(propan-2-yl)furo[2,3-d][1,3]oxazole
CID 90310343
5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole
CID 118683714
5-bromo-2-methyl-1,3-benzoxazol-7-ol
CID 125494330
7-fluoro-2,6-dimethyl-1,3-benzoxazole
CID 20785549
2,7-dimethyl-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531010
5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate
CID 88803345
5-chloro-1',1',2-trimethylspiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,4'-cyclohexane]-7-one
CID 137416430
5-chloro-2-methyl-1,3-benzoxazole
CID 29510

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole (CID 176945226) is 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole is Cc1nc2cc(Cl)c(C(C)C)c(C(C)C)c2o1.
What is the InChIKey of 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole?
The InChIKey is FPCFQZZQHBMMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-7(2)12-10(15)6-11-14(13(12)8(3)4)17-9(5)16-11/h6-8H,1-5H3.
What are the key properties of 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole?
5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole has a molecular weight of 251.76 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-6,7-di(propan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 176945226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).