(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate

C12H10ClNO4 — CID 91982725

IUPAC(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C12H10ClNO4/c1-7(2)11(15)17-6-14-9-4-3-8(13)5-10(9)18-12(14)16/h3-5H,1,6H2,2H3
InChIKeySRSCJPDPVOYZHY-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.32
Rot. Bonds3

About (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate

(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate (PubChem CID 91982725) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate
PubChem CID91982725
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C12H10ClNO4/c1-7(2)11(15)17-6-14-9-4-3-8(13)5-10(9)18-12(14)16/h3-5H,1,6H2,2H3
InChIKeySRSCJPDPVOYZHY-UHFFFAOYSA-N
XLogP2.32
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
CID 19900716
ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate
CID 58485998
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
CID 8986799
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N,N-bis(2-methylpropyl)acetamide
CID 69033756
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one
CID 8986335

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate (CID 91982725) is (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate?
The InChIKey is SRSCJPDPVOYZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-7(2)11(15)17-6-14-9-4-3-8(13)5-10(9)18-12(14)16/h3-5H,1,6H2,2H3.
What are the key properties of (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate?
(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate has a molecular weight of 267.67 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 91982725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).