(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid

C13H17NO7 — CID 71339650

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
SMILESCC1(C)OCC(CO)O1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C6H12O3/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-6(2)8-4-5(3-7)9-6/h1-4H,(H,9,10);5,7H,3-4H2,1-2H3
InChIKeyIDTGALLFBIKONJ-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.42
Rot. Bonds3

About (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid

(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid (PubChem CID 71339650) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
PubChem CID71339650
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
SMILESCC1(C)OCC(CO)O1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C6H12O3/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-6(2)8-4-5(3-7)9-6/h1-4H,(H,9,10);5,7H,3-4H2,1-2H3
InChIKeyIDTGALLFBIKONJ-UHFFFAOYSA-N
XLogP1.42
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid (CID 71339650) is (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid is CC1(C)OCC(CO)O1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid?
The InChIKey is IDTGALLFBIKONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C6H12O3/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-6(2)8-4-5(3-7)9-6/h1-4H,(H,9,10);5,7H,3-4H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid?
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid has a molecular weight of 299.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid is sourced from PubChem (CID 71339650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).