(4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one

C14H14N2O4 — CID 59300145

IUPAC(4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one
SMILESCO/C=C1\C(=O)N(C(C)=O)N(C(C)=O)c2ccccc21
InChIInChI=1S/C14H14N2O4/c1-9(17)15-13-7-5-4-6-11(13)12(8-20-3)14(19)16(15)10(2)18/h4-8H,1-3H3/b12-8-
InChIKeyNDAFYWOJWWBCLK-WQLSENKSSA-N
MW274.28 g/mol
LogP1.33
Rot. Bonds1

About (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one

(4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one (PubChem CID 59300145) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one.

Molecular Properties

Compound Name(4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one
PubChem CID59300145
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one
SMILESCO/C=C1\C(=O)N(C(C)=O)N(C(C)=O)c2ccccc21
InChIInChI=1S/C14H14N2O4/c1-9(17)15-13-7-5-4-6-11(13)12(8-20-3)14(19)16(15)10(2)18/h4-8H,1-3H3/b12-8-
InChIKeyNDAFYWOJWWBCLK-WQLSENKSSA-N
XLogP1.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one?
The IUPAC name of (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one (CID 59300145) is (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one.
What is the SMILES notation for (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one?
The canonical SMILES for (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one is CO/C=C1\C(=O)N(C(C)=O)N(C(C)=O)c2ccccc21.
What is the InChIKey of (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one?
The InChIKey is NDAFYWOJWWBCLK-WQLSENKSSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9(17)15-13-7-5-4-6-11(13)12(8-20-3)14(19)16(15)10(2)18/h4-8H,1-3H3/b12-8-.
What are the key properties of (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one?
(4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one has a molecular weight of 274.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1,2-diacetyl-4-(methoxymethylidene)cinnolin-3-one is sourced from PubChem (CID 59300145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).