methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate

C17H14N2O7 — CID 1343591

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O7/c1-24-17(21)12-5-11(6-13(7-12)19(22)23)16(20)18-8-10-2-3-14-15(4-10)26-9-25-14/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyWVNFQGQZNJWQDI-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate

methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate (PubChem CID 1343591) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate
PubChem CID1343591
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O7/c1-24-17(21)12-5-11(6-13(7-12)19(22)23)16(20)18-8-10-2-3-14-15(4-10)26-9-25-14/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyWVNFQGQZNJWQDI-UHFFFAOYSA-N
XLogP2.04
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.04
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

Ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 670756
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1346584
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 2454842
[1-(1,3-Benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 24816595
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3-nitrobenzoyl)piperazine
CID 1222015
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methyl-3-nitrobenzoyl)piperazine
CID 1345060
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3,5-dinitrobenzoyl)piperazine
CID 3923254
3-[(1,3-Benzodioxol-5-ylcarbonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 4020031
N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide
CID 870369
SB-237376 free base
CID 9845214
20-(3-Aminopropyl)-16-nitro-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
CID 44346839
6-(3-Aminopropyl)-5,9-methylenedioxy-5,11-dioxo-3-nitro-11H-indeno[1,2-c]isoquinoline Hydrochloride Salt
CID 44418792

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate (CID 1343591) is methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate?
The InChIKey is WVNFQGQZNJWQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-24-17(21)12-5-11(6-13(7-12)19(22)23)16(20)18-8-10-2-3-14-15(4-10)26-9-25-14/h2-7H,8-9H2,1H3,(H,18,20).
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate?
methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate has a molecular weight of 358.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 1343591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).