sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate

C12H9N2NaO4 — CID 70579248

IUPACsodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate
SMILESCOc1ccc2ncn(/C=C/C(=O)[O-])c(=O)c2c1.[Na+]
InChIInChI=1S/C12H10N2O4.Na/c1-18-8-2-3-10-9(6-8)12(17)14(7-13-10)5-4-11(15)16;/h2-7H,1H3,(H,15,16);/q;+1/p-1/b5-4+;
InChIKeyQUKMHYSWLFBRQU-FXRZFVDSSA-M
MW268.20 g/mol
LogP-3.37
Rot. Bonds3

About sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate

sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate (PubChem CID 70579248) has the molecular formula C12H9N2NaO4 and a molecular weight of 268.20 g/mol. Its IUPAC name is sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate
PubChem CID70579248
Molecular FormulaC12H9N2NaO4
Molecular Weight268.20 g/mol
Exact Mass268.05
IUPAC Namesodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate
SMILESCOc1ccc2ncn(/C=C/C(=O)[O-])c(=O)c2c1.[Na+]
InChIInChI=1S/C12H10N2O4.Na/c1-18-8-2-3-10-9(6-8)12(17)14(7-13-10)5-4-11(15)16;/h2-7H,1H3,(H,15,16);/q;+1/p-1/b5-4+;
InChIKeyQUKMHYSWLFBRQU-FXRZFVDSSA-M
XLogP-3.37
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 5-3.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate?
The IUPAC name of sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate (CID 70579248) is sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate.
What is the SMILES notation for sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate?
The canonical SMILES for sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate is COc1ccc2ncn(/C=C/C(=O)[O-])c(=O)c2c1.[Na+].
What is the InChIKey of sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate?
The InChIKey is QUKMHYSWLFBRQU-FXRZFVDSSA-M. The full InChI is InChI=1S/C12H10N2O4.Na/c1-18-8-2-3-10-9(6-8)12(17)14(7-13-10)5-4-11(15)16;/h2-7H,1H3,(H,15,16);/q;+1/p-1/b5-4+;.
What are the key properties of sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate?
sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate has a molecular weight of 268.20 g/mol, XLogP of -3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate is sourced from PubChem (CID 70579248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).