2,3,4,4a-tetrahydro-1H-benzo[c]chromene

C13H14O — CID 87780992

IUPAC2,3,4,4a-tetrahydro-1H-benzo[c]chromene
SMILESC1=c2ccccc2=C2CCCCC2O1
InChIInChI=1S/C13H14O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyZRBFNYYSEMXGKT-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.55
Rot. Bonds

About 2,3,4,4a-tetrahydro-1H-benzo[c]chromene

2,3,4,4a-tetrahydro-1H-benzo[c]chromene (PubChem CID 87780992) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydro-1H-benzo[c]chromene.

Molecular Properties

Compound Name2,3,4,4a-tetrahydro-1H-benzo[c]chromene
PubChem CID87780992
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2,3,4,4a-tetrahydro-1H-benzo[c]chromene
SMILESC1=c2ccccc2=C2CCCCC2O1
InChIInChI=1S/C13H14O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyZRBFNYYSEMXGKT-UHFFFAOYSA-N
XLogP1.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydro-1H-benzo[c]chromene?
The IUPAC name of 2,3,4,4a-tetrahydro-1H-benzo[c]chromene (CID 87780992) is 2,3,4,4a-tetrahydro-1H-benzo[c]chromene.
What is the SMILES notation for 2,3,4,4a-tetrahydro-1H-benzo[c]chromene?
The canonical SMILES for 2,3,4,4a-tetrahydro-1H-benzo[c]chromene is C1=c2ccccc2=C2CCCCC2O1.
What is the InChIKey of 2,3,4,4a-tetrahydro-1H-benzo[c]chromene?
The InChIKey is ZRBFNYYSEMXGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,5-6,9,13H,3-4,7-8H2.
What are the key properties of 2,3,4,4a-tetrahydro-1H-benzo[c]chromene?
2,3,4,4a-tetrahydro-1H-benzo[c]chromene has a molecular weight of 186.25 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydro-1H-benzo[c]chromene is sourced from PubChem (CID 87780992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).