(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine

C10H12N2O4 — CID 131422553

IUPAC(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCC[C@@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H12N2O4/c1-2-7(11)6-3-9-10(16-5-15-9)4-8(6)12(13)14/h3-4,7H,2,5,11H2,1H3/t7-/m1/s1
InChIKeySYFHQTSREJZHLJ-SSDOTTSWSA-N
MW224.22 g/mol
LogP1.73
Rot. Bonds3

About (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine

(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine (PubChem CID 131422553) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine.

Molecular Properties

Compound Name(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
PubChem CID131422553
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCC[C@@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H12N2O4/c1-2-7(11)6-3-9-10(16-5-15-9)4-8(6)12(13)14/h3-4,7H,2,5,11H2,1H3/t7-/m1/s1
InChIKeySYFHQTSREJZHLJ-SSDOTTSWSA-N
XLogP1.73
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(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)hexan-2-ol
CID 171263598
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The IUPAC name of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine (CID 131422553) is (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine.
What is the SMILES notation for (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The canonical SMILES for (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine is CC[C@@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The InChIKey is SYFHQTSREJZHLJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-7(11)6-3-9-10(16-5-15-9)4-8(6)12(13)14/h3-4,7H,2,5,11H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine has a molecular weight of 224.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine is sourced from PubChem (CID 131422553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).