2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine

C13H15N3O4 — CID 599813

IUPAC2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine
SMILESNC1CC(N=O)C(N=O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O4/c14-9-5-11(16-18)10(15-17)4-8(9)7-1-2-12-13(3-7)20-6-19-12/h1-3,8-11H,4-6,14H2
InChIKeyOSYBGWCSXIEDAD-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.89
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine

2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine (PubChem CID 599813) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine
PubChem CID599813
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine
SMILESNC1CC(N=O)C(N=O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O4/c14-9-5-11(16-18)10(15-17)4-8(9)7-1-2-12-13(3-7)20-6-19-12/h1-3,8-11H,4-6,14H2
InChIKeyOSYBGWCSXIEDAD-UHFFFAOYSA-N
XLogP1.89
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-isocyanatocyclopropyl)-1,3-benzodioxole
CID 82076677
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropan-1-amine
CID 43810363
(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol
CID 53349691
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclobutan-1-amine
CID 81415516
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylcyclobutan-1-amine
CID 81416353

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine (CID 599813) is 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine is NC1CC(N=O)C(N=O)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine?
The InChIKey is OSYBGWCSXIEDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-9-5-11(16-18)10(15-17)4-8(9)7-1-2-12-13(3-7)20-6-19-12/h1-3,8-11H,4-6,14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine?
2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine has a molecular weight of 277.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine is sourced from PubChem (CID 599813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).