ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate

C15H17IN2O5 — CID 39715932

IUPACethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C15H17IN2O5/c1-2-23-15(20)10-5-7-17(8-6-10)14(19)12-9-11(18(21)22)3-4-13(12)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyUVPUDIUZLOVEHD-UHFFFAOYSA-N
MW432.21 g/mol
LogP2.61
Rot. Bonds4

About ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate

ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate (PubChem CID 39715932) has the molecular formula C15H17IN2O5 and a molecular weight of 432.21 g/mol. Its IUPAC name is ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
PubChem CID39715932
Molecular FormulaC15H17IN2O5
Molecular Weight432.21 g/mol
Exact Mass432.02
IUPAC Nameethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C15H17IN2O5/c1-2-23-15(20)10-5-7-17(8-6-10)14(19)12-9-11(18(21)22)3-4-13(12)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyUVPUDIUZLOVEHD-UHFFFAOYSA-N
XLogP2.61
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55957732
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55922520
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate (CID 39715932) is ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1.
What is the InChIKey of ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate?
The InChIKey is UVPUDIUZLOVEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O5/c1-2-23-15(20)10-5-7-17(8-6-10)14(19)12-9-11(18(21)22)3-4-13(12)16/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate?
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate has a molecular weight of 432.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 39715932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).