CID 59860921

C12H13B — CID 59860921

IUPAC—
SMILES[B]/C=C(C)/C=C/c1ccccc1C
InChIInChI=1S/C12H13B/c1-10(9-13)7-8-12-6-4-3-5-11(12)2/h3-9H,1-2H3/b8-7+,10-9+
InChIKeyZUWLTSAZYGXKKK-XBLVEGMJSA-N
MW168.05 g/mol
LogP3.08
Rot. Bonds2

About CID 59860921

CID 59860921 (PubChem CID 59860921) has the molecular formula C12H13B and a molecular weight of 168.05 g/mol.

Molecular Properties

Compound NameCID 59860921
PubChem CID59860921
Molecular FormulaC12H13B
Molecular Weight168.05 g/mol
Exact Mass168.11
IUPAC Name—
SMILES[B]/C=C(C)/C=C/c1ccccc1C
InChIInChI=1S/C12H13B/c1-10(9-13)7-8-12-6-4-3-5-11(12)2/h3-9H,1-2H3/b8-7+,10-9+
InChIKeyZUWLTSAZYGXKKK-XBLVEGMJSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.05
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
CID 11814409
ethane;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 145388668
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
1,2-bis[(1Z,3E)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654558
1,2-bis[(1E,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654891
(E)-3-(2-methylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
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(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
CID 143010156
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
(E)-N,N-dimethyl-3-(2-methylphenyl)prop-2-enimidamide
CID 134112300

Frequently Asked Questions

What is the IUPAC name of CID 59860921?
The IUPAC name of CID 59860921 (CID 59860921) is not available.
What is the SMILES notation for CID 59860921?
The canonical SMILES for CID 59860921 is [B]/C=C(C)/C=C/c1ccccc1C.
What is the InChIKey of CID 59860921?
The InChIKey is ZUWLTSAZYGXKKK-XBLVEGMJSA-N. The full InChI is InChI=1S/C12H13B/c1-10(9-13)7-8-12-6-4-3-5-11(12)2/h3-9H,1-2H3/b8-7+,10-9+.
What are the key properties of CID 59860921?
CID 59860921 has a molecular weight of 168.05 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59860921 is sourced from PubChem (CID 59860921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).