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

C16H11ClN2O7 — CID 2352335

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O7/c17-9-1-3-12(19(22)23)11(5-9)16(21)24-7-15(20)18-10-2-4-13-14(6-10)26-8-25-13/h1-6H,7-8H2,(H,18,20)
InChIKeyQEQLKMHVJTXSOR-UHFFFAOYSA-N
MW378.72 g/mol
LogP2.77
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2352335) has the molecular formula C16H11ClN2O7 and a molecular weight of 378.72 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID2352335
Molecular FormulaC16H11ClN2O7
Molecular Weight378.72 g/mol
Exact Mass378.03
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O7/c17-9-1-3-12(19(22)23)11(5-9)16(21)24-7-15(20)18-10-2-4-13-14(6-10)26-8-25-13/h1-6H,7-8H2,(H,18,20)
InChIKeyQEQLKMHVJTXSOR-UHFFFAOYSA-N
XLogP2.77
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.72
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-chloro-2-methoxybenzoate
CID 50929778
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 26165130
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 3987525
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4233194
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286257
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 2352335) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is QEQLKMHVJTXSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O7/c17-9-1-3-12(19(22)23)11(5-9)16(21)24-7-15(20)18-10-2-4-13-14(6-10)26-8-25-13/h1-6H,7-8H2,(H,18,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 378.72 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2352335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).