[2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C15H17ClN2O5 — CID 2365328

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H17ClN2O5/c16-13-9-11(18(21)22)5-6-12(13)15(20)23-10-14(19)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyDRHKGGMLIVCBGN-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.81
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2365328) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2365328
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H17ClN2O5/c16-13-9-11(18(21)22)5-6-12(13)15(20)23-10-14(19)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyDRHKGGMLIVCBGN-UHFFFAOYSA-N
XLogP2.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.81
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

Chloroprocaine
CID 8612
(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2405113
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 4126138
(2-Benzamido-2-oxoethyl) 2-chloro-4-nitrobenzoate
CID 8233772
[2-(2-Methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2405108
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 24979047

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2365328) is [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is O=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is DRHKGGMLIVCBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c16-13-9-11(18(21)22)5-6-12(13)15(20)23-10-14(19)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 340.76 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2365328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).