[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C16H10ClNO7 — CID 7813383

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO7/c17-12-3-2-10(18(21)22)6-11(12)16(20)23-7-13(19)9-1-4-14-15(5-9)25-8-24-14/h1-6H,7-8H2
InChIKeyGFJMNYILXCZZEL-UHFFFAOYSA-N
MW363.71 g/mol
LogP3.02
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 7813383) has the molecular formula C16H10ClNO7 and a molecular weight of 363.71 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID7813383
Molecular FormulaC16H10ClNO7
Molecular Weight363.71 g/mol
Exact Mass363.01
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO7/c17-12-3-2-10(18(21)22)6-11(12)16(20)23-7-13(19)9-1-4-14-15(5-9)25-8-24-14/h1-6H,7-8H2
InChIKeyGFJMNYILXCZZEL-UHFFFAOYSA-N
XLogP3.02
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.71
LogP ≤ 53.02
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202836
[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
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691520
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 7813383) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is GFJMNYILXCZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO7/c17-12-3-2-10(18(21)22)6-11(12)16(20)23-7-13(19)9-1-4-14-15(5-9)25-8-24-14/h1-6H,7-8H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 363.71 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).