CID 89473353

C10H12BNO3 — CID 89473353

IUPAC—
SMILES[B]c1ccn(C(=O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C10H12BNO3/c1-10(2,3)15-9(14)12-5-4-7(11)6-8(12)13/h4-6H,1-3H3
InChIKeyMSMBQQWCKYEIPH-UHFFFAOYSA-N
MW205.02 g/mol
LogP0.43
Rot. Bonds

About CID 89473353

CID 89473353 (PubChem CID 89473353) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol.

Molecular Properties

Compound NameCID 89473353
PubChem CID89473353
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC Name—
SMILES[B]c1ccn(C(=O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C10H12BNO3/c1-10(2,3)15-9(14)12-5-4-7(11)6-8(12)13/h4-6H,1-3H3
InChIKeyMSMBQQWCKYEIPH-UHFFFAOYSA-N
XLogP0.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 5-methoxy-7-methylindole-1-carboxylate
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tert-butyl 5-hydroxyindole-1-carboxylate
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tert-butyl 4-oxoquinoline-1-carboxylate
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tert-butyl 7-fluoro-5-iodoindole-1-carboxylate
CID 66802356
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
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tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 89473353?
The IUPAC name of CID 89473353 (CID 89473353) is not available.
What is the SMILES notation for CID 89473353?
The canonical SMILES for CID 89473353 is [B]c1ccn(C(=O)OC(C)(C)C)c(=O)c1.
What is the InChIKey of CID 89473353?
The InChIKey is MSMBQQWCKYEIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO3/c1-10(2,3)15-9(14)12-5-4-7(11)6-8(12)13/h4-6H,1-3H3.
What are the key properties of CID 89473353?
CID 89473353 has a molecular weight of 205.02 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89473353 is sourced from PubChem (CID 89473353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).