CID 89125580

C10H11BO2 — CID 89125580

IUPAC—
SMILES[B]Cc1cc(C)cc(C(=O)OC)c1
InChIInChI=1S/C10H11BO2/c1-7-3-8(6-11)5-9(4-7)10(12)13-2/h3-5H,6H2,1-2H3
InChIKeyNUJYUVJCPWUPAP-UHFFFAOYSA-N
MW174.01 g/mol
LogP1.45
Rot. Bonds2

About CID 89125580

CID 89125580 (PubChem CID 89125580) has the molecular formula C10H11BO2 and a molecular weight of 174.01 g/mol.

Molecular Properties

Compound NameCID 89125580
PubChem CID89125580
Molecular FormulaC10H11BO2
Molecular Weight174.01 g/mol
Exact Mass174.09
IUPAC Name—
SMILES[B]Cc1cc(C)cc(C(=O)OC)c1
InChIInChI=1S/C10H11BO2/c1-7-3-8(6-11)5-9(4-7)10(12)13-2/h3-5H,6H2,1-2H3
InChIKeyNUJYUVJCPWUPAP-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.01
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
CID 153352095
CID 153352095
methyl 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate
CID 176956995
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-formyl-5-methylbenzoate
CID 58369548
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-formyloxy-5-methylbenzoate
CID 170179005
[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
CID 171374200

Frequently Asked Questions

What is the IUPAC name of CID 89125580?
The IUPAC name of CID 89125580 (CID 89125580) is not available.
What is the SMILES notation for CID 89125580?
The canonical SMILES for CID 89125580 is [B]Cc1cc(C)cc(C(=O)OC)c1.
What is the InChIKey of CID 89125580?
The InChIKey is NUJYUVJCPWUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO2/c1-7-3-8(6-11)5-9(4-7)10(12)13-2/h3-5H,6H2,1-2H3.
What are the key properties of CID 89125580?
CID 89125580 has a molecular weight of 174.01 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89125580 is sourced from PubChem (CID 89125580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).