CID 174069750

C6H6BFN2O2 — CID 174069750

IUPAC—
SMILES[B]n1ncc(F)c1C(=O)OCC
InChIInChI=1S/C6H6BFN2O2/c1-2-12-6(11)5-4(8)3-9-10(5)7/h3H,2H2,1H3
InChIKeyUXHNSEHBRYLXPF-UHFFFAOYSA-N
MW167.94 g/mol
LogP0.13
Rot. Bonds2

About CID 174069750

CID 174069750 (PubChem CID 174069750) has the molecular formula C6H6BFN2O2 and a molecular weight of 167.94 g/mol.

Molecular Properties

Compound NameCID 174069750
PubChem CID174069750
Molecular FormulaC6H6BFN2O2
Molecular Weight167.94 g/mol
Exact Mass168.05
IUPAC Name—
SMILES[B]n1ncc(F)c1C(=O)OCC
InChIInChI=1S/C6H6BFN2O2/c1-2-12-6(11)5-4(8)3-9-10(5)7/h3H,2H2,1H3
InChIKeyUXHNSEHBRYLXPF-UHFFFAOYSA-N
XLogP0.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.94
LogP ≤ 50.13
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

ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate
CID 175389149
ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 4-nitroso-1-phosphanylpyrazole-5-carboxylate
CID 89231705
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 178045868
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020

Frequently Asked Questions

What is the IUPAC name of CID 174069750?
The IUPAC name of CID 174069750 (CID 174069750) is not available.
What is the SMILES notation for CID 174069750?
The canonical SMILES for CID 174069750 is [B]n1ncc(F)c1C(=O)OCC.
What is the InChIKey of CID 174069750?
The InChIKey is UXHNSEHBRYLXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BFN2O2/c1-2-12-6(11)5-4(8)3-9-10(5)7/h3H,2H2,1H3.
What are the key properties of CID 174069750?
CID 174069750 has a molecular weight of 167.94 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069750 is sourced from PubChem (CID 174069750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).