2-(hydroxymethyl)butane-1,4-diol;nitric acid

C5H13NO6 — CID 87107747

IUPAC2-(hydroxymethyl)butane-1,4-diol;nitric acid
SMILESO=[N+]([O-])O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.HNO3/c6-2-1-5(3-7)4-8;2-1(3)4/h5-8H,1-4H2;(H,2,3,4)
InChIKeyASNREZSTCFJHBO-UHFFFAOYSA-N
MW183.16 g/mol
LogP-1.38
Rot. Bonds4

About 2-(hydroxymethyl)butane-1,4-diol;nitric acid

2-(hydroxymethyl)butane-1,4-diol;nitric acid (PubChem CID 87107747) has the molecular formula C5H13NO6 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)butane-1,4-diol;nitric acid.

Molecular Properties

Compound Name2-(hydroxymethyl)butane-1,4-diol;nitric acid
PubChem CID87107747
Molecular FormulaC5H13NO6
Molecular Weight183.16 g/mol
Exact Mass183.07
IUPAC Name2-(hydroxymethyl)butane-1,4-diol;nitric acid
SMILESO=[N+]([O-])O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.HNO3/c6-2-1-5(3-7)4-8;2-1(3)4/h5-8H,1-4H2;(H,2,3,4)
InChIKeyASNREZSTCFJHBO-UHFFFAOYSA-N
XLogP-1.38
TPSA124.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
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

2-(hydroxymethyl)pentane-1,5-diol;tris(nitric acid)
CID 173418102
boric acid;2-(hydroxymethyl)butane-1,4-diol
CID 88776098
3-amino-3-chloropropan-1-ol;nitric acid
CID 173398674
2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane
CID 87966428
barium(2+);hydride;nitric acid
CID 172995919
tricalcium;hydride;nitric acid
CID 173351072
dipotassium;hydride;nitric acid
CID 173026465
potassium;hydride;tetrakis(nitric acid)
CID 173316593
magnesium;hydride;tris(nitric acid)
CID 173386256
sodium;hydride;nitric acid
CID 174891443
pentapotassium;hydride;pentadecakis(nitric acid)
CID 173454333
2-aminoethanol;bis(nitric acid)
CID 22257240

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)butane-1,4-diol;nitric acid?
The IUPAC name of 2-(hydroxymethyl)butane-1,4-diol;nitric acid (CID 87107747) is 2-(hydroxymethyl)butane-1,4-diol;nitric acid.
What is the SMILES notation for 2-(hydroxymethyl)butane-1,4-diol;nitric acid?
The canonical SMILES for 2-(hydroxymethyl)butane-1,4-diol;nitric acid is O=[N+]([O-])O.OCCC(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)butane-1,4-diol;nitric acid?
The InChIKey is ASNREZSTCFJHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.HNO3/c6-2-1-5(3-7)4-8;2-1(3)4/h5-8H,1-4H2;(H,2,3,4).
What are the key properties of 2-(hydroxymethyl)butane-1,4-diol;nitric acid?
2-(hydroxymethyl)butane-1,4-diol;nitric acid has a molecular weight of 183.16 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)butane-1,4-diol;nitric acid is sourced from PubChem (CID 87107747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).