methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate

C10H8N2O3 — CID 146673873

IUPACmethyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC=NC(=O)[C@H]2C=C1
InChIInChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)11-5-12-9(7)13/h2-5,7H,1H3/t7-/m0/s1
InChIKeyGMPSRQBQWPGISU-ZETCQYMHSA-N
MW204.18 g/mol
LogP0.28
Rot. Bonds1

About methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate

methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate (PubChem CID 146673873) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate
PubChem CID146673873
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Namemethyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC=NC(=O)[C@H]2C=C1
InChIInChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)11-5-12-9(7)13/h2-5,7H,1H3/t7-/m0/s1
InChIKeyGMPSRQBQWPGISU-ZETCQYMHSA-N
XLogP0.28
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-oxo-4aH-benzo[c][2,6]naphthyridine-8-carboxylate
CID 118009874
Methyl 2-amino-4-oxo-4,4a-dihydroquinazoline-7-carboxylate
CID 59496681
Methyl 4,6-dihydroquinazoline-7-carboxylate
CID 150307893
ethyl 4-oxo-6H-quinazoline-6-carboxylate
CID 71304277
methyl 4-oxo-4aH-quinazoline-7-carboxylate
CID 71304419
4-oxo-4aH-quinazoline-6-carboxylic acid
CID 71650412
ethyl 4-oxo-4aH-quinazoline-6-carboxylate
CID 71650531
methyl 1-oxo-8aH-isoquinoline-7-carboxylate
CID 72213628
ethyl 2-oxo-4aH-quinoline-7-carboxylate
CID 72744845
(4-oxo-6H-quinazolin-6-yl) acetate
CID 73473654
methyl 3-methyl-2-oxo-4aH-quinoline-7-carboxylate
CID 74017935
methyl 1-oxo-8aH-isoquinoline-6-carboxylate
CID 74819602

Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate (CID 146673873) is methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate is COC(=O)C1=CC2=NC=NC(=O)[C@H]2C=C1.
What is the InChIKey of methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate?
The InChIKey is GMPSRQBQWPGISU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)11-5-12-9(7)13/h2-5,7H,1H3/t7-/m0/s1.
What are the key properties of methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate?
methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate has a molecular weight of 204.18 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 146673873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).