CID 91533043

C10H12BNO — CID 91533043

IUPAC—
SMILES[B]c1c(C)c(O)cc(C(=C)C)c1N
InChIInChI=1S/C10H12BNO/c1-5(2)7-4-8(13)6(3)9(11)10(7)12/h4,13H,1,12H2,2-3H3
InChIKeyWONXYYNQHAETSL-UHFFFAOYSA-N
MW173.02 g/mol
LogP1.11
Rot. Bonds1

About CID 91533043

CID 91533043 (PubChem CID 91533043) has the molecular formula C10H12BNO and a molecular weight of 173.02 g/mol.

Molecular Properties

Compound NameCID 91533043
PubChem CID91533043
Molecular FormulaC10H12BNO
Molecular Weight173.02 g/mol
Exact Mass173.10
IUPAC Name—
SMILES[B]c1c(C)c(O)cc(C(=C)C)c1N
InChIInChI=1S/C10H12BNO/c1-5(2)7-4-8(13)6(3)9(11)10(7)12/h4,13H,1,12H2,2-3H3
InChIKeyWONXYYNQHAETSL-UHFFFAOYSA-N
XLogP1.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.02
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91533043?
The IUPAC name of CID 91533043 (CID 91533043) is not available.
What is the SMILES notation for CID 91533043?
The canonical SMILES for CID 91533043 is [B]c1c(C)c(O)cc(C(=C)C)c1N.
What is the InChIKey of CID 91533043?
The InChIKey is WONXYYNQHAETSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO/c1-5(2)7-4-8(13)6(3)9(11)10(7)12/h4,13H,1,12H2,2-3H3.
What are the key properties of CID 91533043?
CID 91533043 has a molecular weight of 173.02 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91533043 is sourced from PubChem (CID 91533043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).