[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C22H21ClN2O6 — CID 2122560

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21ClN2O6/c23-18-10-9-15(13-19(18)25(29)30)21(27)16-7-3-4-8-17(16)22(28)31-14-20(26)24-11-5-1-2-6-12-24/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyHWGOFJFNKBKSCV-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.04
Rot. Bonds6

About [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2122560) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2122560
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21ClN2O6/c23-18-10-9-15(13-19(18)25(29)30)21(27)16-7-3-4-8-17(16)22(28)31-14-20(26)24-11-5-1-2-6-12-24/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyHWGOFJFNKBKSCV-UHFFFAOYSA-N
XLogP4.04
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.04
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-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 98415281
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2122560) is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(OCC(=O)N1CCCCCC1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is HWGOFJFNKBKSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c23-18-10-9-15(13-19(18)25(29)30)21(27)16-7-3-4-8-17(16)22(28)31-14-20(26)24-11-5-1-2-6-12-24/h3-4,7-10,13H,1-2,5-6,11-12,14H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 444.87 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2122560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).