CID 89120768

C10H11BClIN2O2 — CID 89120768

IUPAC—
SMILES[B]c1c(Cl)ncc(NC(=O)OC(C)(C)C)c1I
InChIInChI=1S/C10H11BClIN2O2/c1-10(2,3)17-9(16)15-5-4-14-8(12)6(11)7(5)13/h4H,1-3H3,(H,15,16)
InChIKeyJYJATKWBNVJRKS-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.48
Rot. Bonds1

About CID 89120768

CID 89120768 (PubChem CID 89120768) has the molecular formula C10H11BClIN2O2 and a molecular weight of 364.38 g/mol.

Molecular Properties

Compound NameCID 89120768
PubChem CID89120768
Molecular FormulaC10H11BClIN2O2
Molecular Weight364.38 g/mol
Exact Mass363.96
IUPAC Name—
SMILES[B]c1c(Cl)ncc(NC(=O)OC(C)(C)C)c1I
InChIInChI=1S/C10H11BClIN2O2/c1-10(2,3)17-9(16)15-5-4-14-8(12)6(11)7(5)13/h4H,1-3H3,(H,15,16)
InChIKeyJYJATKWBNVJRKS-UHFFFAOYSA-N
XLogP2.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715413
4-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-sulfinate
CID 70940194
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(2-bromo-5-hydroxy-4-pyridinyl)carbamate
CID 155702377
tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
CID 118072382
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(5-fluoro-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 156715468
tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 142447480

Frequently Asked Questions

What is the IUPAC name of CID 89120768?
The IUPAC name of CID 89120768 (CID 89120768) is not available.
What is the SMILES notation for CID 89120768?
The canonical SMILES for CID 89120768 is [B]c1c(Cl)ncc(NC(=O)OC(C)(C)C)c1I.
What is the InChIKey of CID 89120768?
The InChIKey is JYJATKWBNVJRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BClIN2O2/c1-10(2,3)17-9(16)15-5-4-14-8(12)6(11)7(5)13/h4H,1-3H3,(H,15,16).
What are the key properties of CID 89120768?
CID 89120768 has a molecular weight of 364.38 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89120768 is sourced from PubChem (CID 89120768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).