1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone

C21H14N2O4 — CID 102218319

IUPAC1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc3ccccc3c12
InChIInChI=1S/C21H14N2O4/c1-13(24)18-12-19(21(25)15-6-4-7-16(11-15)23(26)27)22-10-9-14-5-2-3-8-17(14)20(18)22/h2-12H,1H3
InChIKeyMHXIURBIHJRUEV-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.43
Rot. Bonds4

About 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone

1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone (PubChem CID 102218319) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
PubChem CID102218319
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc3ccccc3c12
InChIInChI=1S/C21H14N2O4/c1-13(24)18-12-19(21(25)15-6-4-7-16(11-15)23(26)27)22-10-9-14-5-2-3-8-17(14)20(18)22/h2-12H,1H3
InChIKeyMHXIURBIHJRUEV-UHFFFAOYSA-N
XLogP4.43
TPSA81.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
CID 5048123
1-(1-propanoylpyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
CID 164946208
ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4072689
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
CID 170895716
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
[2-(3-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 46928614
1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone
CID 51056112
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
The IUPAC name of 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone (CID 102218319) is 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone is CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc3ccccc3c12.
What is the InChIKey of 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
The InChIKey is MHXIURBIHJRUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c1-13(24)18-12-19(21(25)15-6-4-7-16(11-15)23(26)27)22-10-9-14-5-2-3-8-17(14)20(18)22/h2-12H,1H3.
What are the key properties of 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone?
1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone has a molecular weight of 358.35 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone is sourced from PubChem (CID 102218319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).