5-(nitrosomethyl)-1,3-benzodioxole

C8H7NO3 — CID 54405067

IUPAC5-(nitrosomethyl)-1,3-benzodioxole
SMILESO=NCc1ccc2c(c1)OCO2
InChIInChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-3H,4-5H2
InChIKeyVQCQPDOAQIMFQN-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.68
Rot. Bonds2

About 5-(nitrosomethyl)-1,3-benzodioxole

5-(nitrosomethyl)-1,3-benzodioxole (PubChem CID 54405067) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 5-(nitrosomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(nitrosomethyl)-1,3-benzodioxole
PubChem CID54405067
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name5-(nitrosomethyl)-1,3-benzodioxole
SMILESO=NCc1ccc2c(c1)OCO2
InChIInChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-3H,4-5H2
InChIKeyVQCQPDOAQIMFQN-UHFFFAOYSA-N
XLogP1.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982

Frequently Asked Questions

What is the IUPAC name of 5-(nitrosomethyl)-1,3-benzodioxole?
The IUPAC name of 5-(nitrosomethyl)-1,3-benzodioxole (CID 54405067) is 5-(nitrosomethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(nitrosomethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(nitrosomethyl)-1,3-benzodioxole is O=NCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(nitrosomethyl)-1,3-benzodioxole?
The InChIKey is VQCQPDOAQIMFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-3H,4-5H2.
What are the key properties of 5-(nitrosomethyl)-1,3-benzodioxole?
5-(nitrosomethyl)-1,3-benzodioxole has a molecular weight of 165.15 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(nitrosomethyl)-1,3-benzodioxole is sourced from PubChem (CID 54405067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).