methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate

C9H8ClNO3 — CID 71607305

IUPACmethyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)C1Nc2cccc(Cl)c2O1
InChIInChI=1S/C9H8ClNO3/c1-13-9(12)8-11-6-4-2-3-5(10)7(6)14-8/h2-4,8,11H,1H3
InChIKeyMWRSASWGUWGEKZ-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.64
Rot. Bonds1

About methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate

methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate (PubChem CID 71607305) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate
PubChem CID71607305
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Namemethyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)C1Nc2cccc(Cl)c2O1
InChIInChI=1S/C9H8ClNO3/c1-13-9(12)8-11-6-4-2-3-5(10)7(6)14-8/h2-4,8,11H,1H3
InChIKeyMWRSASWGUWGEKZ-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (4R,5S)-5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
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(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
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2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
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methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
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methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
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8-chloro-2-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
The IUPAC name of methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate (CID 71607305) is methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate is COC(=O)C1Nc2cccc(Cl)c2O1.
What is the InChIKey of methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
The InChIKey is MWRSASWGUWGEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-13-9(12)8-11-6-4-2-3-5(10)7(6)14-8/h2-4,8,11H,1H3.
What are the key properties of methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate?
methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate has a molecular weight of 213.62 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 71607305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).