[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate

C11H12N2O7 — CID 7044759

IUPAC[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
SMILESCC[C@H](O[N+](=O)[O-])c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C11H12N2O7/c1-2-9(20-13(16)17)7-5-10-11(19-4-3-18-10)6-8(7)12(14)15/h5-6,9H,2-4H2,1H3/t9-/m0/s1
InChIKeyWFAWVMCQKPCFFF-VIFPVBQESA-N
MW284.22 g/mol
LogP2.03
Rot. Bonds5

About [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate

[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate (PubChem CID 7044759) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate.

Molecular Properties

Compound Name[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
PubChem CID7044759
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate
SMILESCC[C@H](O[N+](=O)[O-])c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C11H12N2O7/c1-2-9(20-13(16)17)7-5-10-11(19-4-3-18-10)6-8(7)12(14)15/h5-6,9H,2-4H2,1H3/t9-/m0/s1
InChIKeyWFAWVMCQKPCFFF-VIFPVBQESA-N
XLogP2.03
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl nitrate
CID 2925645
(1R)-2-bromo-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 96564388
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
CID 43384942
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine
CID 63196388
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-1-ol
CID 66137231
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate?
The IUPAC name of [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate (CID 7044759) is [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate.
What is the SMILES notation for [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate?
The canonical SMILES for [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate is CC[C@H](O[N+](=O)[O-])c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate?
The InChIKey is WFAWVMCQKPCFFF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O7/c1-2-9(20-13(16)17)7-5-10-11(19-4-3-18-10)6-8(7)12(14)15/h5-6,9H,2-4H2,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate?
[(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate has a molecular weight of 284.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl] nitrate is sourced from PubChem (CID 7044759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).