nitrous acid;pentyl nitrite

C5H12N2O4 — CID 87131846

IUPACnitrous acid;pentyl nitrite
SMILESCCCCCON=O.O=NO
InChIInChI=1S/C5H11NO2.HNO2/c1-2-3-4-5-8-6-7;2-1-3/h2-5H2,1H3;(H,2,3)
InChIKeyLPPCAOGCRVATOK-UHFFFAOYSA-N
MW164.16 g/mol
LogP2.02
Rot. Bonds5

About nitrous acid;pentyl nitrite

nitrous acid;pentyl nitrite (PubChem CID 87131846) has the molecular formula C5H12N2O4 and a molecular weight of 164.16 g/mol. Its IUPAC name is nitrous acid;pentyl nitrite.

Molecular Properties

Compound Namenitrous acid;pentyl nitrite
PubChem CID87131846
Molecular FormulaC5H12N2O4
Molecular Weight164.16 g/mol
Exact Mass164.08
IUPAC Namenitrous acid;pentyl nitrite
SMILESCCCCCON=O.O=NO
InChIInChI=1S/C5H11NO2.HNO2/c1-2-3-4-5-8-6-7;2-1-3/h2-5H2,1H3;(H,2,3)
InChIKeyLPPCAOGCRVATOK-UHFFFAOYSA-N
XLogP2.02
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 nitrous acid;pentyl nitrite?
The IUPAC name of nitrous acid;pentyl nitrite (CID 87131846) is nitrous acid;pentyl nitrite.
What is the SMILES notation for nitrous acid;pentyl nitrite?
The canonical SMILES for nitrous acid;pentyl nitrite is CCCCCON=O.O=NO.
What is the InChIKey of nitrous acid;pentyl nitrite?
The InChIKey is LPPCAOGCRVATOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.HNO2/c1-2-3-4-5-8-6-7;2-1-3/h2-5H2,1H3;(H,2,3).
What are the key properties of nitrous acid;pentyl nitrite?
nitrous acid;pentyl nitrite has a molecular weight of 164.16 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitrous acid;pentyl nitrite is sourced from PubChem (CID 87131846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).