(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride

C9H12ClN3O4 — CID 171228045

IUPAC(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
SMILESCl.NC[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H11N3O4.ClH/c10-3-6(11)5-1-8-9(16-4-15-8)2-7(5)12(13)14;/h1-2,6H,3-4,10-11H2;1H/t6-;/m0./s1
InChIKeyAZNRQTIBESXWIJ-RGMNGODLSA-N
MW261.67 g/mol
LogP0.70
Rot. Bonds3

About (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride

(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride (PubChem CID 171228045) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.67 g/mol. Its IUPAC name is (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
PubChem CID171228045
Molecular FormulaC9H12ClN3O4
Molecular Weight261.67 g/mol
Exact Mass261.05
IUPAC Name(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
SMILESCl.NC[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H11N3O4.ClH/c10-3-6(11)5-1-8-9(16-4-15-8)2-7(5)12(13)14;/h1-2,6H,3-4,10-11H2;1H/t6-;/m0./s1
InChIKeyAZNRQTIBESXWIJ-RGMNGODLSA-N
XLogP0.70
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171228084
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride (CID 171228045) is (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride is Cl.NC[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride?
The InChIKey is AZNRQTIBESXWIJ-RGMNGODLSA-N. The full InChI is InChI=1S/C9H11N3O4.ClH/c10-3-6(11)5-1-8-9(16-4-15-8)2-7(5)12(13)14;/h1-2,6H,3-4,10-11H2;1H/t6-;/m0./s1.
What are the key properties of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride?
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride has a molecular weight of 261.67 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 171228045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).