(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C15H13N2O4- — CID 7130691

IUPAC(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-2-9-16-13(19)10-5-3-4-6-11(10)17-12(18)7-8-15(16,17)14(20)21/h2-6H,1,7-9H2,(H,20,21)/p-1/t15-/m1/s1
InChIKeySRTPTDVXYBPLOX-OAHLLOKOSA-M
MW285.28 g/mol
LogP-0.10
Rot. Bonds3

About (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7130691) has the molecular formula C15H13N2O4- and a molecular weight of 285.28 g/mol. Its IUPAC name is (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7130691
Molecular FormulaC15H13N2O4-
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-2-9-16-13(19)10-5-3-4-6-11(10)17-12(18)7-8-15(16,17)14(20)21/h2-6H,1,7-9H2,(H,20,21)/p-1/t15-/m1/s1
InChIKeySRTPTDVXYBPLOX-OAHLLOKOSA-M
XLogP-0.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7130691) is (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)[O-].
What is the InChIKey of (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is SRTPTDVXYBPLOX-OAHLLOKOSA-M. The full InChI is InChI=1S/C15H14N2O4/c1-2-9-16-13(19)10-5-3-4-6-11(10)17-12(18)7-8-15(16,17)14(20)21/h2-6H,1,7-9H2,(H,20,21)/p-1/t15-/m1/s1.
What are the key properties of (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 285.28 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7130691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).