buta-1,3-diene;nitrous acid;prop-1-ene

C7H13NO2 — CID 174689525

IUPACbuta-1,3-diene;nitrous acid;prop-1-ene
SMILESC=CC.C=CC=C.O=NO
InChIInChI=1S/C4H6.C3H6.HNO2/c1-3-4-2;1-3-2;2-1-3/h3-4H,1-2H2;3H,1H2,2H3;(H,2,3)
InChIKeyZMGMLTHIGOWDDK-UHFFFAOYSA-N
MW143.19 g/mol
LogP2.69
Rot. Bonds1

About buta-1,3-diene;nitrous acid;prop-1-ene

buta-1,3-diene;nitrous acid;prop-1-ene (PubChem CID 174689525) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is buta-1,3-diene;nitrous acid;prop-1-ene.

Molecular Properties

Compound Namebuta-1,3-diene;nitrous acid;prop-1-ene
PubChem CID174689525
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namebuta-1,3-diene;nitrous acid;prop-1-ene
SMILESC=CC.C=CC=C.O=NO
InChIInChI=1S/C4H6.C3H6.HNO2/c1-3-4-2;1-3-2;2-1-3/h3-4H,1-2H2;3H,1H2,2H3;(H,2,3)
InChIKeyZMGMLTHIGOWDDK-UHFFFAOYSA-N
XLogP2.69
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;nitrous acid
CID 174522252
buta-1,3-diene;ethane;methane;prop-1-ene
CID 142056054
acetaldehyde;buta-1,3-diene
CID 157419668
prop-1-ene
CID 162178440
nitrous acid;prop-2-enoic acid
CID 87769222
oxovanadium;prop-1-ene
CID 174910979
acetaldehyde;prop-1-ene
CID 157049777
oxophosphane;prop-1-ene
CID 21452107
N-ethylidenehydroxylamine
CID 157067638
phosphoric acid;prop-1-ene
CID 175586036
dihydroxy(oxo)phosphanium;bis(prop-1-ene)
CID 87707073
carbonic acid;prop-1-ene;trihydrofluoride
CID 174985064

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;nitrous acid;prop-1-ene?
The IUPAC name of buta-1,3-diene;nitrous acid;prop-1-ene (CID 174689525) is buta-1,3-diene;nitrous acid;prop-1-ene.
What is the SMILES notation for buta-1,3-diene;nitrous acid;prop-1-ene?
The canonical SMILES for buta-1,3-diene;nitrous acid;prop-1-ene is C=CC.C=CC=C.O=NO.
What is the InChIKey of buta-1,3-diene;nitrous acid;prop-1-ene?
The InChIKey is ZMGMLTHIGOWDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C3H6.HNO2/c1-3-4-2;1-3-2;2-1-3/h3-4H,1-2H2;3H,1H2,2H3;(H,2,3).
What are the key properties of buta-1,3-diene;nitrous acid;prop-1-ene?
buta-1,3-diene;nitrous acid;prop-1-ene has a molecular weight of 143.19 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;nitrous acid;prop-1-ene is sourced from PubChem (CID 174689525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).