[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C21H16N4O7 — CID 2503190

IUPAC[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O7/c26-18(23-19(27)12-3-1-4-14(9-12)25(30)31)11-32-21(29)13-6-7-15-16(10-13)22-17-5-2-8-24(17)20(15)28/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,23,26,27)
InChIKeyJEAXVZBNLVBADF-UHFFFAOYSA-N
MW436.38 g/mol
LogP1.36
Rot. Bonds5

About [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2503190) has the molecular formula C21H16N4O7 and a molecular weight of 436.38 g/mol. Its IUPAC name is [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2503190
Molecular FormulaC21H16N4O7
Molecular Weight436.38 g/mol
Exact Mass436.10
IUPAC Name[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O7/c26-18(23-19(27)12-3-1-4-14(9-12)25(30)31)11-32-21(29)13-6-7-15-16(10-13)22-17-5-2-8-24(17)20(15)28/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,23,26,27)
InChIKeyJEAXVZBNLVBADF-UHFFFAOYSA-N
XLogP1.36
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2503190) is [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is JEAXVZBNLVBADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7/c26-18(23-19(27)12-3-1-4-14(9-12)25(30)31)11-32-21(29)13-6-7-15-16(10-13)22-17-5-2-8-24(17)20(15)28/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,23,26,27).
What are the key properties of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 436.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2503190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).