1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid

C10H10N2O6 — CID 67124319

IUPAC1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
SMILESCC(c1ccc2c(c1)OCO2)N(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-6(11(10(13)14)12(15)16)7-2-3-8-9(4-7)18-5-17-8/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeySDMGMNQJVLRIDE-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.65
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid

1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid (PubChem CID 67124319) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
PubChem CID67124319
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
SMILESCC(c1ccc2c(c1)OCO2)N(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-6(11(10(13)14)12(15)16)7-2-3-8-9(4-7)18-5-17-8/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeySDMGMNQJVLRIDE-UHFFFAOYSA-N
XLogP1.65
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
CID 18995604
[1,3-benzodioxol-5-yl(nitro)methyl] formate
CID 54078447
2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid
CID 174341809
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid (CID 67124319) is 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid is CC(c1ccc2c(c1)OCO2)N(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid?
The InChIKey is SDMGMNQJVLRIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-6(11(10(13)14)12(15)16)7-2-3-8-9(4-7)18-5-17-8/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid?
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid has a molecular weight of 254.20 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid is sourced from PubChem (CID 67124319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).