CID 90964935

C15H19B2O2 — CID 90964935

IUPAC—
SMILESC#CC.CC.O=c1ccc2ccccc2o1.[B][B]C
InChIInChI=1S/C9H6O2.C3H4.C2H6.CH3B2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-3-2;1-2;1-3-2/h1-6H;1H,2H3;1-2H3;1H3
InChIKeySMQRCPKIJUCPKR-UHFFFAOYSA-N
MW252.94 g/mol
LogP3.28
Rot. Bonds

About CID 90964935

CID 90964935 (PubChem CID 90964935) has the molecular formula C15H19B2O2 and a molecular weight of 252.94 g/mol.

Molecular Properties

Compound NameCID 90964935
PubChem CID90964935
Molecular FormulaC15H19B2O2
Molecular Weight252.94 g/mol
Exact Mass253.16
IUPAC Name—
SMILESC#CC.CC.O=c1ccc2ccccc2o1.[B][B]C
InChIInChI=1S/C9H6O2.C3H4.C2H6.CH3B2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-3-2;1-2;1-3-2/h1-6H;1H,2H3;1-2H3;1H3
InChIKeySMQRCPKIJUCPKR-UHFFFAOYSA-N
XLogP3.28
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.94
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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chromen-2-one;copper
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chromen-2-one;1,4-dioxine
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chromen-2-one;quinoxaline
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chromen-2-one;3-methylfuran
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chromen-2-one;piperidine
CID 162207704
chromen-2-one;bis(prop-2-enoic acid)
CID 175490612
chromen-2-one;N-methylprop-2-enamide
CID 175576112
7-aminochromen-2-one;ethane
CID 166456004
chromen-2-one;4,5-dihydro-1,2-oxazole
CID 174885895
bis(chromen-2-one);3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,41,43,45,47,51,53,55,57,59,61,63,65,67,69,71,73-dotriacontazapentacosacyclo[35.3.3.36,7.311,12.316,17.321,22.326,27.331,32.22,41.236,43.13,40.15,8.110,13.115,18.120,23.125,28.130,33.135,38.145,51.147,73.153,55.157,59.161,63.165,67.169,71]octacontane-44,46,48,49,50,52,54,56,58,60,62,64,66,68,70,72-hexadecone;dihydrate
CID 139190164

Frequently Asked Questions

What is the IUPAC name of CID 90964935?
The IUPAC name of CID 90964935 (CID 90964935) is not available.
What is the SMILES notation for CID 90964935?
The canonical SMILES for CID 90964935 is C#CC.CC.O=c1ccc2ccccc2o1.[B][B]C.
What is the InChIKey of CID 90964935?
The InChIKey is SMQRCPKIJUCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C3H4.C2H6.CH3B2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-3-2;1-2;1-3-2/h1-6H;1H,2H3;1-2H3;1H3.
What are the key properties of CID 90964935?
CID 90964935 has a molecular weight of 252.94 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90964935 is sourced from PubChem (CID 90964935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).