pent-1-ene nitrite

C5H10NO2- — CID 18006221

IUPACpent-1-ene nitrite
SMILESC=CCCC.O=N[O-]
InChIInChI=1S/C5H10.HNO2/c1-3-5-4-2;2-1-3/h3H,1,4-5H2,2H3;(H,2,3)/p-1
InChIKeyDZPVOZBVYOIWQP-UHFFFAOYSA-M
MW116.14 g/mol
LogP2.22
Rot. Bonds2

About pent-1-ene nitrite

pent-1-ene nitrite (PubChem CID 18006221) has the molecular formula C5H10NO2- and a molecular weight of 116.14 g/mol. Its IUPAC name is pent-1-ene nitrite.

Molecular Properties

Compound Namepent-1-ene nitrite
PubChem CID18006221
Molecular FormulaC5H10NO2-
Molecular Weight116.14 g/mol
Exact Mass116.07
IUPAC Namepent-1-ene nitrite
SMILESC=CCCC.O=N[O-]
InChIInChI=1S/C5H10.HNO2/c1-3-5-4-2;2-1-3/h3H,1,4-5H2,2H3;(H,2,3)/p-1
InChIKeyDZPVOZBVYOIWQP-UHFFFAOYSA-M
XLogP2.22
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(111C)pent-1-ene
CID 177423582
CID 175109121
CID 175109121
pent-1-ene nitrate
CID 18787917
butane;ethene;pent-1-ene
CID 177174553
ethane;pent-1-ene;propane
CID 162735255
but-1-ene;ethene;pent-1-ene
CID 140771113
isocyanic acid;bis(pent-1-ene)
CID 173231013
decane;pent-1-ene
CID 159058331
ethane;ethene;pent-1-ene;prop-1-ene
CID 142056611
ethane;ethene;2-methylprop-1-ene;pent-1-ene
CID 172567576
pent-1-ene;propane-1-sulfonic acid
CID 158327095
hex-1-ene;oct-1-ene;pent-1-ene
CID 174703469

Frequently Asked Questions

What is the IUPAC name of pent-1-ene nitrite?
The IUPAC name of pent-1-ene nitrite (CID 18006221) is pent-1-ene nitrite.
What is the SMILES notation for pent-1-ene nitrite?
The canonical SMILES for pent-1-ene nitrite is C=CCCC.O=N[O-].
What is the InChIKey of pent-1-ene nitrite?
The InChIKey is DZPVOZBVYOIWQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10.HNO2/c1-3-5-4-2;2-1-3/h3H,1,4-5H2,2H3;(H,2,3)/p-1.
What are the key properties of pent-1-ene nitrite?
pent-1-ene nitrite has a molecular weight of 116.14 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-ene nitrite is sourced from PubChem (CID 18006221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).