[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate

C9H6ClNO6 — CID 18995604

IUPAC[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO6/c10-9(12)17-8(11(13)14)5-1-2-6-7(3-5)16-4-15-6/h1-3,8H,4H2
InChIKeyOKWDZFHVNFGKOI-UHFFFAOYSA-N
MW259.60 g/mol
LogP2.07
Rot. Bonds3

About [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate

[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate (PubChem CID 18995604) has the molecular formula C9H6ClNO6 and a molecular weight of 259.60 g/mol. Its IUPAC name is [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate.

Molecular Properties

Compound Name[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
PubChem CID18995604
Molecular FormulaC9H6ClNO6
Molecular Weight259.60 g/mol
Exact Mass258.99
IUPAC Name[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO6/c10-9(12)17-8(11(13)14)5-1-2-6-7(3-5)16-4-15-6/h1-3,8H,4H2
InChIKeyOKWDZFHVNFGKOI-UHFFFAOYSA-N
XLogP2.07
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.60
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
[1,3-benzodioxol-5-yl(nitro)methyl] formate
CID 54078447
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501

Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate?
The IUPAC name of [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate (CID 18995604) is [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate.
What is the SMILES notation for [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate?
The canonical SMILES for [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate is O=C(Cl)OC(c1ccc2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate?
The InChIKey is OKWDZFHVNFGKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO6/c10-9(12)17-8(11(13)14)5-1-2-6-7(3-5)16-4-15-6/h1-3,8H,4H2.
What are the key properties of [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate?
[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate has a molecular weight of 259.60 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate is sourced from PubChem (CID 18995604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).