acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde

C9H6O — CID 175350656

IUPACacetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde
SMILESC#C.O=Cc1cc2cc-2c1
InChIInChI=1S/C7H4O.C2H2/c8-4-5-1-6-3-7(6)2-5;1-2/h1-4H;1-2H
InChIKeyKSUMZYPRCOWONV-UHFFFAOYSA-N
MW130.15 g/mol
LogP1.73
Rot. Bonds1

About acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde

acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde (PubChem CID 175350656) has the molecular formula C9H6O and a molecular weight of 130.15 g/mol. Its IUPAC name is acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde.

Molecular Properties

Compound Nameacetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde
PubChem CID175350656
Molecular FormulaC9H6O
Molecular Weight130.15 g/mol
Exact Mass130.04
IUPAC Nameacetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde
SMILESC#C.O=Cc1cc2cc-2c1
InChIInChI=1S/C7H4O.C2H2/c8-4-5-1-6-3-7(6)2-5;1-2/h1-4H;1-2H
InChIKeyKSUMZYPRCOWONV-UHFFFAOYSA-N
XLogP1.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Benzaldehyde
CID 240
Terephthalaldehyde
CID 12173
4-Vinylbenzaldehyde
CID 39389
3-Ethynylbenzaldehyde
CID 2771644
4-Ethynylbenzaldehyde
CID 2771645
Benzaldehyde-(carbonyl-13C)
CID 10877067
Benz(aldehyde-d)
CID 10887848
Benzaldehyde-2,3,4,5,6-d5
CID 11159309
Benzaldehyde-d6
CID 12998378
Toluenecarboxaldehyde
CID 88713352
Benz-13C6-aldehyde
CID 10931392
Benzaldehyde; carbon monoxide; chromium
CID 499388

Frequently Asked Questions

What is the IUPAC name of acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde?
The IUPAC name of acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde (CID 175350656) is acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde.
What is the SMILES notation for acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde?
The canonical SMILES for acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde is C#C.O=Cc1cc2cc-2c1.
What is the InChIKey of acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde?
The InChIKey is KSUMZYPRCOWONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O.C2H2/c8-4-5-1-6-3-7(6)2-5;1-2/h1-4H;1-2H.
What are the key properties of acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde?
acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde has a molecular weight of 130.15 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;bicyclo[3.1.0]hexa-1(6),2,4-triene-3-carbaldehyde is sourced from PubChem (CID 175350656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).