CID 163721001

C8H10BN2O2 — CID 163721001

IUPAC—
SMILESC[B]Cc1ncc(C(=O)OC)cn1
InChIInChI=1S/C8H10BN2O2/c1-9-3-7-10-4-6(5-11-7)8(12)13-2/h4-5H,3H2,1-2H3
InChIKeyHLCFKZIZWLULBI-UHFFFAOYSA-N
MW176.99 g/mol
LogP0.52
Rot. Bonds3

About CID 163721001

CID 163721001 (PubChem CID 163721001) has the molecular formula C8H10BN2O2 and a molecular weight of 176.99 g/mol.

Molecular Properties

Compound NameCID 163721001
PubChem CID163721001
Molecular FormulaC8H10BN2O2
Molecular Weight176.99 g/mol
Exact Mass177.08
IUPAC Name—
SMILESC[B]Cc1ncc(C(=O)OC)cn1
InChIInChI=1S/C8H10BN2O2/c1-9-3-7-10-4-6(5-11-7)8(12)13-2/h4-5H,3H2,1-2H3
InChIKeyHLCFKZIZWLULBI-UHFFFAOYSA-N
XLogP0.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.99
LogP ≤ 50.52
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

2-(5-methoxycarbonylpyrimidin-2-yl)ethanethioic S-acid
CID 57468294
methyl 2-(methylamino)pyrimidine-5-carboxylate
CID 74890609
methyl 2-tert-butylpyrimidine-5-carboxylate
CID 11446870
methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
CID 170080453
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(methoxymethoxy)pyridine-3-carboxylate
CID 50896445
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
2-[(5-methoxycarbonylpyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 83842915
methyl 2-phenoxypyrimidine-5-carboxylate
CID 68554907

Frequently Asked Questions

What is the IUPAC name of CID 163721001?
The IUPAC name of CID 163721001 (CID 163721001) is not available.
What is the SMILES notation for CID 163721001?
The canonical SMILES for CID 163721001 is C[B]Cc1ncc(C(=O)OC)cn1.
What is the InChIKey of CID 163721001?
The InChIKey is HLCFKZIZWLULBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BN2O2/c1-9-3-7-10-4-6(5-11-7)8(12)13-2/h4-5H,3H2,1-2H3.
What are the key properties of CID 163721001?
CID 163721001 has a molecular weight of 176.99 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163721001 is sourced from PubChem (CID 163721001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).