CID 123327050

C14H19BClN3O3 — CID 123327050

IUPAC—
SMILES[B]c1cc(Cl)c2c(c1)C(N)(N)C(CNC(=O)OC(C)(C)C)O2
InChIInChI=1S/C14H19BClN3O3/c1-13(2,3)22-12(20)19-6-10-14(17,18)8-4-7(15)5-9(16)11(8)21-10/h4-5,10H,6,17-18H2,1-3H3,(H,19,20)
InChIKeyMYHZFPSQMQNPKO-UHFFFAOYSA-N
MW323.59 g/mol
LogP0.49
Rot. Bonds2

About CID 123327050

CID 123327050 (PubChem CID 123327050) has the molecular formula C14H19BClN3O3 and a molecular weight of 323.59 g/mol.

Molecular Properties

Compound NameCID 123327050
PubChem CID123327050
Molecular FormulaC14H19BClN3O3
Molecular Weight323.59 g/mol
Exact Mass323.12
IUPAC Name—
SMILES[B]c1cc(Cl)c2c(c1)C(N)(N)C(CNC(=O)OC(C)(C)C)O2
InChIInChI=1S/C14H19BClN3O3/c1-13(2,3)22-12(20)19-6-10-14(17,18)8-4-7(15)5-9(16)11(8)21-10/h4-5,10H,6,17-18H2,1-3H3,(H,19,20)
InChIKeyMYHZFPSQMQNPKO-UHFFFAOYSA-N
XLogP0.49
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 123327050?
The IUPAC name of CID 123327050 (CID 123327050) is not available.
What is the SMILES notation for CID 123327050?
The canonical SMILES for CID 123327050 is [B]c1cc(Cl)c2c(c1)C(N)(N)C(CNC(=O)OC(C)(C)C)O2.
What is the InChIKey of CID 123327050?
The InChIKey is MYHZFPSQMQNPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BClN3O3/c1-13(2,3)22-12(20)19-6-10-14(17,18)8-4-7(15)5-9(16)11(8)21-10/h4-5,10H,6,17-18H2,1-3H3,(H,19,20).
What are the key properties of CID 123327050?
CID 123327050 has a molecular weight of 323.59 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123327050 is sourced from PubChem (CID 123327050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).