[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone

C22H17N3O4 — CID 3469240

IUPAC[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1C(c2ccco2)C([N+](=O)[O-])C2c3ccccc3C=NN12
InChIInChI=1S/C22H17N3O4/c26-22(14-7-2-1-3-8-14)21-18(17-11-6-12-29-17)20(25(27)28)19-16-10-5-4-9-15(16)13-23-24(19)21/h1-13,18-21H
InChIKeyGYTQWQDOZABPNL-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.66
Rot. Bonds4

About [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone

[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone (PubChem CID 3469240) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
PubChem CID3469240
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1C(c2ccco2)C([N+](=O)[O-])C2c3ccccc3C=NN12
InChIInChI=1S/C22H17N3O4/c26-22(14-7-2-1-3-8-14)21-18(17-11-6-12-29-17)20(25(27)28)19-16-10-5-4-9-15(16)13-23-24(19)21/h1-13,18-21H
InChIKeyGYTQWQDOZABPNL-UHFFFAOYSA-N
XLogP3.66
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The IUPAC name of [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone (CID 3469240) is [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone.
What is the SMILES notation for [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The canonical SMILES for [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone is O=C(c1ccccc1)C1C(c2ccco2)C([N+](=O)[O-])C2c3ccccc3C=NN12.
What is the InChIKey of [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
The InChIKey is GYTQWQDOZABPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-22(14-7-2-1-3-8-14)21-18(17-11-6-12-29-17)20(25(27)28)19-16-10-5-4-9-15(16)13-23-24(19)21/h1-13,18-21H.
What are the key properties of [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone?
[2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone has a molecular weight of 387.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1-nitro-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazin-3-yl]-phenylmethanone is sourced from PubChem (CID 3469240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).