[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C16H13N3O7 — CID 4071069

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c17-11-3-1-9(5-12(11)19(22)23)16(21)24-7-15(20)18-10-2-4-13-14(6-10)26-8-25-13/h1-6H,7-8,17H2,(H,18,20)
InChIKeyIAOHXIACICUBLZ-UHFFFAOYSA-N
MW359.29 g/mol
LogP1.70
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 4071069) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID4071069
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c17-11-3-1-9(5-12(11)19(22)23)16(21)24-7-15(20)18-10-2-4-13-14(6-10)26-8-25-13/h1-6H,7-8,17H2,(H,18,20)
InChIKeyIAOHXIACICUBLZ-UHFFFAOYSA-N
XLogP1.70
TPSA143.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 2161567
CID 2161567
CID 1630905
CID 1630905
CID 2356673
CID 2356673
CID 2361273
CID 2361273
CID 2430506
CID 2430506
CID 3558421
CID 3558421
CID 4233194
CID 4233194
CID 4267633
CID 4267633
CID 4779513
CID 4779513
CID 5042313
CID 5042313
CID 24978698
CID 24978698
CID 2171068
CID 2171068

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 4071069) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is IAOHXIACICUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c17-11-3-1-9(5-12(11)19(22)23)16(21)24-7-15(20)18-10-2-4-13-14(6-10)26-8-25-13/h1-6H,7-8,17H2,(H,18,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 359.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 4071069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).