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

C15H14N2O4 — CID 7130692

IUPAC(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
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)/t15-/m1/s1
InChIKeySRTPTDVXYBPLOX-OAHLLOKOSA-N
MW286.29 g/mol
LogP1.24
Rot. Bonds3

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

(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (PubChem CID 7130692) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
PubChem CID7130692
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
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)/t15-/m1/s1
InChIKeySRTPTDVXYBPLOX-OAHLLOKOSA-N
XLogP1.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130691
(3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7129097
(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514063
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514122
(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7129365
(3-methyl-1,2-oxazol-5-yl)methyl (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9478625
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514098
(3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130605
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
4-benzyl-N-(2-methylprop-2-enyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139009965
4-benzyl-N-methyl-1,5-dioxo-N-phenyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112773303
4-ethyl-1,5-dioxo-N-(1-phenylethyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42885984

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-carboxylic acid?
The IUPAC name of (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (CID 7130692) is (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.
What is the SMILES notation for (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The canonical SMILES for (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid 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-carboxylic acid?
The InChIKey is SRTPTDVXYBPLOX-OAHLLOKOSA-N. 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)/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-carboxylic acid?
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-carboxylic acid is sourced from PubChem (CID 7130692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).