[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate

C16H20N2O5 — CID 2433103

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-12-10-13(6-7-14(12)18(21)22)16(20)23-11-15(19)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyNBTIPHJJKQUXGW-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.46
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 2433103) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID2433103
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-12-10-13(6-7-14(12)18(21)22)16(20)23-11-15(19)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyNBTIPHJJKQUXGW-UHFFFAOYSA-N
XLogP2.46
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.46
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

2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride
CID 12718038
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
CID 2356259
[2-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
[2-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
[2-(Azepan-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2434365
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-(Azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380591
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 4429110
[2-[Benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 9405832
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate
CID 2402200

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 2433103) is [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is NBTIPHJJKQUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-12-10-13(6-7-14(12)18(21)22)16(20)23-11-15(19)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 320.34 g/mol, XLogP of 2.46, 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] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2433103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).