methane;(6-nitro-1,3-benzodioxol-5-yl)methanol

C9H11NO5 — CID 67840486

IUPACmethane;(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESC.O=[N+]([O-])c1cc2c(cc1CO)OCO2
InChIInChI=1S/C8H7NO5.CH4/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12;/h1-2,10H,3-4H2;1H4
InChIKeyQOVCYOARKLBKCY-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.45
Rot. Bonds2

About methane;(6-nitro-1,3-benzodioxol-5-yl)methanol

methane;(6-nitro-1,3-benzodioxol-5-yl)methanol (PubChem CID 67840486) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is methane;(6-nitro-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Namemethane;(6-nitro-1,3-benzodioxol-5-yl)methanol
PubChem CID67840486
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Namemethane;(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESC.O=[N+]([O-])c1cc2c(cc1CO)OCO2
InChIInChI=1S/C8H7NO5.CH4/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12;/h1-2,10H,3-4H2;1H4
InChIKeyQOVCYOARKLBKCY-UHFFFAOYSA-N
XLogP1.45
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.45
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

[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
(2,4,5-trinitrophenyl)methanol
CID 53422846
5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
CID 68613175
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
CID 25170272
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
(5-chloro-4-iodo-2-nitrophenyl)methanol
CID 171007120
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
(3-nitronaphthalen-2-yl)methanol
CID 4076989

Frequently Asked Questions

What is the IUPAC name of methane;(6-nitro-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of methane;(6-nitro-1,3-benzodioxol-5-yl)methanol (CID 67840486) is methane;(6-nitro-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for methane;(6-nitro-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for methane;(6-nitro-1,3-benzodioxol-5-yl)methanol is C.O=[N+]([O-])c1cc2c(cc1CO)OCO2.
What is the InChIKey of methane;(6-nitro-1,3-benzodioxol-5-yl)methanol?
The InChIKey is QOVCYOARKLBKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5.CH4/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12;/h1-2,10H,3-4H2;1H4.
What are the key properties of methane;(6-nitro-1,3-benzodioxol-5-yl)methanol?
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol has a molecular weight of 213.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(6-nitro-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 67840486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).