1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate

C16H14N2O6 — CID 7257393

IUPAC1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-17-12-4-3-11(7-13(12)18(20)21)16(19)22-8-10-2-5-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3
InChIKeyRIYZIOSGGSMYAG-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.72
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate

1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 7257393) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
PubChem CID7257393
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-17-12-4-3-11(7-13(12)18(20)21)16(19)22-8-10-2-5-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3
InChIKeyRIYZIOSGGSMYAG-UHFFFAOYSA-N
XLogP2.72
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.72
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

N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate (CID 7257393) is 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is RIYZIOSGGSMYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-17-12-4-3-11(7-13(12)18(20)21)16(19)22-8-10-2-5-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate?
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 330.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).