N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid

C15H18N2O9 — CID 126468065

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNCC1CCCO1)OCO2
InChIInChI=1S/C13H16N2O5.C2H2O4/c16-15(17)11-5-13-12(19-8-20-13)4-9(11)6-14-7-10-2-1-3-18-10;3-1(4)2(5)6/h4-5,10,14H,1-3,6-8H2;(H,3,4)(H,5,6)
InChIKeyQOLTUWDQQNPEHX-UHFFFAOYSA-N
MW370.31 g/mol
LogP0.75
Rot. Bonds5

About N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid

N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid (PubChem CID 126468065) has the molecular formula C15H18N2O9 and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
PubChem CID126468065
Molecular FormulaC15H18N2O9
Molecular Weight370.31 g/mol
Exact Mass370.10
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNCC1CCCO1)OCO2
InChIInChI=1S/C13H16N2O5.C2H2O4/c16-15(17)11-5-13-12(19-8-20-13)4-9(11)6-14-7-10-2-1-3-18-10;3-1(4)2(5)6/h4-5,10,14H,1-3,6-8H2;(H,3,4)(H,5,6)
InChIKeyQOLTUWDQQNPEHX-UHFFFAOYSA-N
XLogP0.75
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]benzoic acid
CID 175853447
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
CID 17367398
4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid
CID 11958704
N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
CID 17052973
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 61040207
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
5-[(oxolan-2-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103234752
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylamino)acetamide
CID 5060533

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid (CID 126468065) is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNCC1CCCO1)OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
The InChIKey is QOLTUWDQQNPEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5.C2H2O4/c16-15(17)11-5-13-12(19-8-20-13)4-9(11)6-14-7-10-2-1-3-18-10;3-1(4)2(5)6/h4-5,10,14H,1-3,6-8H2;(H,3,4)(H,5,6).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid has a molecular weight of 370.31 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid is sourced from PubChem (CID 126468065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).