2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione

C16H15NO5 — CID 20802565

IUPAC2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2oc(=O)n(C)c12
InChIInChI=1S/C16H15NO5/c1-8-9(6-7-12-14(8)17(2)16(21)22-12)15(20)13-10(18)4-3-5-11(13)19/h6-7,20H,3-5H2,1-2H3
InChIKeyRRNOTWCTRPDOMX-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.03
Rot. Bonds1

About 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione

2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione (PubChem CID 20802565) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
PubChem CID20802565
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2oc(=O)n(C)c12
InChIInChI=1S/C16H15NO5/c1-8-9(6-7-12-14(8)17(2)16(21)22-12)15(20)13-10(18)4-3-5-11(13)19/h6-7,20H,3-5H2,1-2H3
InChIKeyRRNOTWCTRPDOMX-UHFFFAOYSA-N
XLogP2.03
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione (CID 20802565) is 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2oc(=O)n(C)c12.
What is the InChIKey of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The InChIKey is RRNOTWCTRPDOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-8-9(6-7-12-14(8)17(2)16(21)22-12)15(20)13-10(18)4-3-5-11(13)19/h6-7,20H,3-5H2,1-2H3.
What are the key properties of 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione has a molecular weight of 301.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 20802565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).