2-(chloromethyl)-4-methoxy-1,3-benzoxazole

C9H8ClNO2 — CID 11820045

IUPAC2-(chloromethyl)-4-methoxy-1,3-benzoxazole
SMILESCOc1cccc2oc(CCl)nc12
InChIInChI=1S/C9H8ClNO2/c1-12-6-3-2-4-7-9(6)11-8(5-10)13-7/h2-4H,5H2,1H3
InChIKeyNHRGDWQDYAFABZ-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.58
Rot. Bonds2

About 2-(chloromethyl)-4-methoxy-1,3-benzoxazole

2-(chloromethyl)-4-methoxy-1,3-benzoxazole (PubChem CID 11820045) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-1,3-benzoxazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methoxy-1,3-benzoxazole
PubChem CID11820045
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name2-(chloromethyl)-4-methoxy-1,3-benzoxazole
SMILESCOc1cccc2oc(CCl)nc12
InChIInChI=1S/C9H8ClNO2/c1-12-6-3-2-4-7-9(6)11-8(5-10)13-7/h2-4H,5H2,1H3
InChIKeyNHRGDWQDYAFABZ-UHFFFAOYSA-N
XLogP2.58
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
CID 114764864
2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
CID 114764820
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
CID 159907783
3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 114764850
4-methoxy-2-(piperidin-4-yloxymethyl)-1,3-benzoxazole
CID 114764927
4-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 114765024
2-(4-methoxy-1,3-benzoxazol-2-yl)pentan-2-amine
CID 114764980
ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
CID 131291047
2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
CID 118808925
methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazol-4-amine
CID 79999709

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methoxy-1,3-benzoxazole?
The IUPAC name of 2-(chloromethyl)-4-methoxy-1,3-benzoxazole (CID 11820045) is 2-(chloromethyl)-4-methoxy-1,3-benzoxazole.
What is the SMILES notation for 2-(chloromethyl)-4-methoxy-1,3-benzoxazole?
The canonical SMILES for 2-(chloromethyl)-4-methoxy-1,3-benzoxazole is COc1cccc2oc(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-4-methoxy-1,3-benzoxazole?
The InChIKey is NHRGDWQDYAFABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-12-6-3-2-4-7-9(6)11-8(5-10)13-7/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methoxy-1,3-benzoxazole?
2-(chloromethyl)-4-methoxy-1,3-benzoxazole has a molecular weight of 197.62 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methoxy-1,3-benzoxazole is sourced from PubChem (CID 11820045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).