2-methylbutane;nitric acid

C5H13NO3 — CID 158412732

IUPAC2-methylbutane;nitric acid
SMILESCCC(C)C.O=[N+]([O-])O
InChIInChI=1S/C5H12.HNO3/c1-4-5(2)3;2-1(3)4/h5H,4H2,1-3H3;(H,2,3,4)
InChIKeyGZMWVWWIOLXROT-UHFFFAOYSA-N
MW135.16 g/mol
LogP1.70
Rot. Bonds1

About 2-methylbutane;nitric acid

2-methylbutane;nitric acid (PubChem CID 158412732) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 2-methylbutane;nitric acid.

Molecular Properties

Compound Name2-methylbutane;nitric acid
PubChem CID158412732
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name2-methylbutane;nitric acid
SMILESCCC(C)C.O=[N+]([O-])O
InChIInChI=1S/C5H12.HNO3/c1-4-5(2)3;2-1(3)4/h5H,4H2,1-3H3;(H,2,3,4)
InChIKeyGZMWVWWIOLXROT-UHFFFAOYSA-N
XLogP1.70
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylbutane;nitric acid?
The IUPAC name of 2-methylbutane;nitric acid (CID 158412732) is 2-methylbutane;nitric acid.
What is the SMILES notation for 2-methylbutane;nitric acid?
The canonical SMILES for 2-methylbutane;nitric acid is CCC(C)C.O=[N+]([O-])O.
What is the InChIKey of 2-methylbutane;nitric acid?
The InChIKey is GZMWVWWIOLXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.HNO3/c1-4-5(2)3;2-1(3)4/h5H,4H2,1-3H3;(H,2,3,4).
What are the key properties of 2-methylbutane;nitric acid?
2-methylbutane;nitric acid has a molecular weight of 135.16 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;nitric acid is sourced from PubChem (CID 158412732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).