3-methylbutyl nitrite;nitric acid

C5H12N2O5 — CID 87133513

IUPAC3-methylbutyl nitrite;nitric acid
SMILESCC(C)CCON=O.O=[N+]([O-])O
InChIInChI=1S/C5H11NO2.HNO3/c1-5(2)3-4-8-6-7;2-1(3)4/h5H,3-4H2,1-2H3;(H,2,3,4)
InChIKeyOKUQJMRQSRVNFM-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.38
Rot. Bonds4

About 3-methylbutyl nitrite;nitric acid

3-methylbutyl nitrite;nitric acid (PubChem CID 87133513) has the molecular formula C5H12N2O5 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-methylbutyl nitrite;nitric acid.

Molecular Properties

Compound Name3-methylbutyl nitrite;nitric acid
PubChem CID87133513
Molecular FormulaC5H12N2O5
Molecular Weight180.16 g/mol
Exact Mass180.07
IUPAC Name3-methylbutyl nitrite;nitric acid
SMILESCC(C)CCON=O.O=[N+]([O-])O
InChIInChI=1S/C5H11NO2.HNO3/c1-5(2)3-4-8-6-7;2-1(3)4/h5H,3-4H2,1-2H3;(H,2,3,4)
InChIKeyOKUQJMRQSRVNFM-UHFFFAOYSA-N
XLogP1.38
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl nitrite;nitrous acid
CID 89396637
2-methylbutyl nitrite;3-methylbutyl nitrite
CID 24687
2-methylbutane;nitric acid
CID 158412732
2-methylpropan-1-amine;nitric acid
CID 71390480
1-(3-methylbutoxy)propan-2-yl nitrate
CID 59509516
3-methylbutoxygallane
CID 174485666
bis(nitric acid);nitroso nitrate
CID 174603275
1-(3-methylbutoxy)butan-2-yl nitrate
CID 58209334
3-methylbutyl hydrogen sulfite
CID 22742081
nitric acid;ruthenium;dinitrate
CID 173436166
1-aminoethanol;bis(nitric acid)
CID 173099484
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl nitrite;nitric acid?
The IUPAC name of 3-methylbutyl nitrite;nitric acid (CID 87133513) is 3-methylbutyl nitrite;nitric acid.
What is the SMILES notation for 3-methylbutyl nitrite;nitric acid?
The canonical SMILES for 3-methylbutyl nitrite;nitric acid is CC(C)CCON=O.O=[N+]([O-])O.
What is the InChIKey of 3-methylbutyl nitrite;nitric acid?
The InChIKey is OKUQJMRQSRVNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.HNO3/c1-5(2)3-4-8-6-7;2-1(3)4/h5H,3-4H2,1-2H3;(H,2,3,4).
What are the key properties of 3-methylbutyl nitrite;nitric acid?
3-methylbutyl nitrite;nitric acid has a molecular weight of 180.16 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl nitrite;nitric acid is sourced from PubChem (CID 87133513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).