(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid

C15H12N2O3 — CID 5382461

IUPAC(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1Cc2cc3ccccc3nc2C1
InChIInChI=1S/C15H12N2O3/c18-14(5-6-15(19)20)17-8-11-7-10-3-1-2-4-12(10)16-13(11)9-17/h1-7H,8-9H2,(H,19,20)/b6-5+
InChIKeyXXDIMUGXFWMIEE-AATRIKPKSA-N
MW268.27 g/mol
LogP1.72
Rot. Bonds2

About (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid

(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid (PubChem CID 5382461) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid
PubChem CID5382461
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1Cc2cc3ccccc3nc2C1
InChIInChI=1S/C15H12N2O3/c18-14(5-6-15(19)20)17-8-11-7-10-3-1-2-4-12(10)16-13(11)9-17/h1-7H,8-9H2,(H,19,20)/b6-5+
InChIKeyXXDIMUGXFWMIEE-AATRIKPKSA-N
XLogP1.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid (CID 5382461) is (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1Cc2cc3ccccc3nc2C1.
What is the InChIKey of (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is XXDIMUGXFWMIEE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-14(5-6-15(19)20)17-8-11-7-10-3-1-2-4-12(10)16-13(11)9-17/h1-7H,8-9H2,(H,19,20)/b6-5+.
What are the key properties of (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid?
(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5382461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).