[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C18H14ClNO7 — CID 9202836

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H14ClNO7/c19-14-9-12(20(23)24)3-4-13(14)18(22)27-10-15(21)11-2-5-16-17(8-11)26-7-1-6-25-16/h2-5,8-9H,1,6-7,10H2
InChIKeyAIBTVCLNDFCVKD-UHFFFAOYSA-N
MW391.76 g/mol
LogP3.45
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 9202836) has the molecular formula C18H14ClNO7 and a molecular weight of 391.76 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID9202836
Molecular FormulaC18H14ClNO7
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H14ClNO7/c19-14-9-12(20(23)24)3-4-13(14)18(22)27-10-15(21)11-2-5-16-17(8-11)26-7-1-6-25-16/h2-5,8-9H,1,6-7,10H2
InChIKeyAIBTVCLNDFCVKD-UHFFFAOYSA-N
XLogP3.45
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,3-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-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 1422567
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691520
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841021
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
CID 9019718
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 9202836) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is AIBTVCLNDFCVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO7/c19-14-9-12(20(23)24)3-4-13(14)18(22)27-10-15(21)11-2-5-16-17(8-11)26-7-1-6-25-16/h2-5,8-9H,1,6-7,10H2.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 391.76 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 9202836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).