methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate

C10H9N3O3 — CID 140554038

IUPACmethyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate
SMILES[H]/N=C1\N=C2C=C(C(=O)OC)C=CC2C(=O)N1
InChIInChI=1S/C10H9N3O3/c1-16-9(15)5-2-3-6-7(4-5)12-10(11)13-8(6)14/h2-4,6H,1H3,(H2,11,13,14)
InChIKeyQLAFAPGIQKBMFA-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.22
Rot. Bonds1

About methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate

methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate (PubChem CID 140554038) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate
PubChem CID140554038
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Namemethyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate
SMILES[H]/N=C1\N=C2C=C(C(=O)OC)C=CC2C(=O)N1
InChIInChI=1S/C10H9N3O3/c1-16-9(15)5-2-3-6-7(4-5)12-10(11)13-8(6)14/h2-4,6H,1H3,(H2,11,13,14)
InChIKeyQLAFAPGIQKBMFA-UHFFFAOYSA-N
XLogP-0.22
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate (CID 140554038) is methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate is [H]/N=C1\N=C2C=C(C(=O)OC)C=CC2C(=O)N1.
What is the InChIKey of methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate?
The InChIKey is QLAFAPGIQKBMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-9(15)5-2-3-6-7(4-5)12-10(11)13-8(6)14/h2-4,6H,1H3,(H2,11,13,14).
What are the key properties of methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate?
methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate has a molecular weight of 219.20 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 140554038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).