(2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone

C16H11N3O5 — CID 2322053

IUPAC(2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone
SMILESCc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5/c1-10-8-11-4-2-3-7-17(11)15(10)16(20)13-6-5-12(18(21)22)9-14(13)19(23)24/h2-9H,1H3
InChIKeyUMTKBYPHRKKZAH-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.30
Rot. Bonds4

About (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone

(2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone (PubChem CID 2322053) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone
PubChem CID2322053
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name(2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone
SMILESCc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5/c1-10-8-11-4-2-3-7-17(11)15(10)16(20)13-6-5-12(18(21)22)9-14(13)19(23)24/h2-9H,1H3
InChIKeyUMTKBYPHRKKZAH-UHFFFAOYSA-N
XLogP3.30
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.30
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 (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone?
The IUPAC name of (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone (CID 2322053) is (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone.
What is the SMILES notation for (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone?
The canonical SMILES for (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone is Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone?
The InChIKey is UMTKBYPHRKKZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c1-10-8-11-4-2-3-7-17(11)15(10)16(20)13-6-5-12(18(21)22)9-14(13)19(23)24/h2-9H,1H3.
What are the key properties of (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone?
(2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone has a molecular weight of 325.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-(2-methylindolizin-3-yl)methanone is sourced from PubChem (CID 2322053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).