[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C15H9BrClNO5 — CID 2306188

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrClNO5/c16-10-3-1-9(2-4-10)14(19)8-23-15(20)12-7-11(18(21)22)5-6-13(12)17/h1-7H,8H2
InChIKeyINOWVHAKCIMVOG-UHFFFAOYSA-N
MW398.60 g/mol
LogP4.05
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2306188) has the molecular formula C15H9BrClNO5 and a molecular weight of 398.60 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2306188
Molecular FormulaC15H9BrClNO5
Molecular Weight398.60 g/mol
Exact Mass396.94
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrClNO5/c16-10-3-1-9(2-4-10)14(19)8-23-15(20)12-7-11(18(21)22)5-6-13(12)17/h1-7H,8H2
InChIKeyINOWVHAKCIMVOG-UHFFFAOYSA-N
XLogP4.05
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 54.05
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-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813359
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813383
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 1422567
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 3597053
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684927

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2306188) is [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is INOWVHAKCIMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO5/c16-10-3-1-9(2-4-10)14(19)8-23-15(20)12-7-11(18(21)22)5-6-13(12)17/h1-7H,8H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 398.60 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2306188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).