[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C18H15N3O8 — CID 35652155

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O8/c22-16(20-12-2-4-13(5-3-12)21(25)26)9-27-17(23)8-19-18(24)11-1-6-14-15(7-11)29-10-28-14/h1-7H,8-10H2,(H,19,24)(H,20,22)
InChIKeySRXYRTDFCHRSOH-UHFFFAOYSA-N
MW401.33 g/mol
LogP1.24
Rot. Bonds7

About [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 35652155) has the molecular formula C18H15N3O8 and a molecular weight of 401.33 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID35652155
Molecular FormulaC18H15N3O8
Molecular Weight401.33 g/mol
Exact Mass401.09
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O8/c22-16(20-12-2-4-13(5-3-12)21(25)26)9-27-17(23)8-19-18(24)11-1-6-14-15(7-11)29-10-28-14/h1-7H,8-10H2,(H,19,24)(H,20,22)
InChIKeySRXYRTDFCHRSOH-UHFFFAOYSA-N
XLogP1.24
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35691422
[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 40629950
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574299
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 35652155) is [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is SRXYRTDFCHRSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O8/c22-16(20-12-2-4-13(5-3-12)21(25)26)9-27-17(23)8-19-18(24)11-1-6-14-15(7-11)29-10-28-14/h1-7H,8-10H2,(H,19,24)(H,20,22).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 401.33 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 35652155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).