[1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone

C22H19N3O5 — CID 2329209

IUPAC[1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone
SMILESCc1c(C2=CCCCC2)c2ccccn2c1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5/c1-14-20(15-7-3-2-4-8-15)19-9-5-6-10-23(19)21(14)22(26)16-11-17(24(27)28)13-18(12-16)25(29)30/h5-7,9-13H,2-4,8H2,1H3
InChIKeyALYCVBXZECOTPX-UHFFFAOYSA-N
MW405.41 g/mol
LogP5.25
Rot. Bonds5

About [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone

[1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 2329209) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone
PubChem CID2329209
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone
SMILESCc1c(C2=CCCCC2)c2ccccn2c1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5/c1-14-20(15-7-3-2-4-8-15)19-9-5-6-10-23(19)21(14)22(26)16-11-17(24(27)28)13-18(12-16)25(29)30/h5-7,9-13H,2-4,8H2,1H3
InChIKeyALYCVBXZECOTPX-UHFFFAOYSA-N
XLogP5.25
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 55.25
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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Related Compounds

[2,3-bis(4-nitrobenzoyl)indolizin-1-yl]-(4-nitrophenyl)methanone
CID 10030781
5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2331531
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
N-[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]acetamide
CID 68710035
[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
CID 141077322
N'-(3,5-dinitrobenzoyl)-2-methylimidazo[1,2-a]pyridine-3-carbohydrazide
CID 27699260
N-[[2-methyl-3-(pyridine-4-carbonyl)indolizin-1-yl]methylideneamino]-4-nitrobenzamide
CID 2311239
diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate
CID 50901568
(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium
CID 3578883
2-amino-N-(2-ethylphenyl)-3-(3-nitrobenzoyl)indolizine-1-carboxamide
CID 16955655
3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
CID 174680935

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone (CID 2329209) is [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone is Cc1c(C2=CCCCC2)c2ccccn2c1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is ALYCVBXZECOTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-14-20(15-7-3-2-4-8-15)19-9-5-6-10-23(19)21(14)22(26)16-11-17(24(27)28)13-18(12-16)25(29)30/h5-7,9-13H,2-4,8H2,1H3.
What are the key properties of [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone?
[1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 405.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 2329209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).