CID 153399786

C18H26BClN3O2 — CID 153399786

IUPAC—
SMILESCC.C[B]c1nc(Cl)ccc1-c1cn(C(=O)OC(C)(C)C)c(CC)n1
InChIInChI=1S/C16H20BClN3O2.C2H6/c1-6-13-19-11(9-21(13)15(22)23-16(2,3)4)10-7-8-12(18)20-14(10)17-5;1-2/h7-9H,6H2,1-5H3;1-2H3
InChIKeyQLIOEQRZBVZBPV-UHFFFAOYSA-N
MW362.69 g/mol
LogP4.35
Rot. Bonds3

About CID 153399786

CID 153399786 (PubChem CID 153399786) has the molecular formula C18H26BClN3O2 and a molecular weight of 362.69 g/mol.

Molecular Properties

Compound NameCID 153399786
PubChem CID153399786
Molecular FormulaC18H26BClN3O2
Molecular Weight362.69 g/mol
Exact Mass362.18
IUPAC Name—
SMILESCC.C[B]c1nc(Cl)ccc1-c1cn(C(=O)OC(C)(C)C)c(CC)n1
InChIInChI=1S/C16H20BClN3O2.C2H6/c1-6-13-19-11(9-21(13)15(22)23-16(2,3)4)10-7-8-12(18)20-14(10)17-5;1-2/h7-9H,6H2,1-5H3;1-2H3
InChIKeyQLIOEQRZBVZBPV-UHFFFAOYSA-N
XLogP4.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.69
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 4-bromo-2-ethylimidazole-1-carboxylate
CID 130115493
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate
CID 166815331
tert-butyl 2-amino-4-(4-amino-2-fluorophenyl)imidazole-1-carboxylate
CID 166904682
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
CID 122480763
tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 146271375

Frequently Asked Questions

What is the IUPAC name of CID 153399786?
The IUPAC name of CID 153399786 (CID 153399786) is not available.
What is the SMILES notation for CID 153399786?
The canonical SMILES for CID 153399786 is CC.C[B]c1nc(Cl)ccc1-c1cn(C(=O)OC(C)(C)C)c(CC)n1.
What is the InChIKey of CID 153399786?
The InChIKey is QLIOEQRZBVZBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClN3O2.C2H6/c1-6-13-19-11(9-21(13)15(22)23-16(2,3)4)10-7-8-12(18)20-14(10)17-5;1-2/h7-9H,6H2,1-5H3;1-2H3.
What are the key properties of CID 153399786?
CID 153399786 has a molecular weight of 362.69 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153399786 is sourced from PubChem (CID 153399786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).