[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

C21H21NO7 — CID 18194060

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H21NO7/c1-12(19(23)13-5-7-14(8-6-13)21(2,3)4)29-20(24)15-9-17-18(28-11-27-17)10-16(15)22(25)26/h5-10,12H,11H2,1-4H3
InChIKeySCTBHBHAKPYBQP-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.05
Rot. Bonds5

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18194060) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18194060
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H21NO7/c1-12(19(23)13-5-7-14(8-6-13)21(2,3)4)29-20(24)15-9-17-18(28-11-27-17)10-16(15)22(25)26/h5-10,12H,11H2,1-4H3
InChIKeySCTBHBHAKPYBQP-UHFFFAOYSA-N
XLogP4.05
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.05
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

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18092088
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 39952628
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940151
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484248
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716605
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55448403

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18194060) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is CC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is SCTBHBHAKPYBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-12(19(23)13-5-7-14(8-6-13)21(2,3)4)29-20(24)15-9-17-18(28-11-27-17)10-16(15)22(25)26/h5-10,12H,11H2,1-4H3.
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18194060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).