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

C8H7NO5 — CID 519111

IUPAC(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESO=[N+]([O-])c1cc2c(cc1CO)OCO2
InChIInChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
InChIKeyXSKQKDTZQNFCCB-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.82
Rot. Bonds2

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

(6-nitro-1,3-benzodioxol-5-yl)methanol (PubChem CID 519111) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is (6-nitro-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name(6-nitro-1,3-benzodioxol-5-yl)methanol
PubChem CID519111
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESO=[N+]([O-])c1cc2c(cc1CO)OCO2
InChIInChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
InChIKeyXSKQKDTZQNFCCB-UHFFFAOYSA-N
XLogP0.82
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.82
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

(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5354847
4,5-Dimethoxy-2-nitrotoluene
CID 139040
6-Nitroveratryl alcohol
CID 66097
1-(4,5-Dimethoxy-2-nitrophenyl)ethanol
CID 2754046
3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 228267
((Nitroveratryl)oxy)chlorocarbamate
CID 3084878
(2E)-3-(6-Nitro-1,3-benzodioxol-5-yl)-2-propenoic acid
CID 5702850
2-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
CID 707914
5-Methyl-6-nitro-1,3-benzodioxole
CID 4550461
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol
CID 138396378
4-[4-(1-Hydroxyethyl)-2-methoxy-5-nitrophenoxy]butyric acid
CID 3437287
1-(6-Nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate
CID 4590861

Frequently Asked Questions

What is the IUPAC name of (6-nitro-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of (6-nitro-1,3-benzodioxol-5-yl)methanol (CID 519111) is (6-nitro-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for (6-nitro-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for (6-nitro-1,3-benzodioxol-5-yl)methanol is O=[N+]([O-])c1cc2c(cc1CO)OCO2.
What is the InChIKey of (6-nitro-1,3-benzodioxol-5-yl)methanol?
The InChIKey is XSKQKDTZQNFCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2.
What are the key properties of (6-nitro-1,3-benzodioxol-5-yl)methanol?
(6-nitro-1,3-benzodioxol-5-yl)methanol has a molecular weight of 197.15 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 519111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).