CID 177061943

C16H18BCl2N3O4 — CID 177061943

IUPAC—
SMILES[B]C(=O)COCCOCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C16H18BCl2N3O4/c1-10-7-22(11-2-3-12(18)13(19)6-11)21-16(10)20-15(24)9-26-5-4-25-8-14(17)23/h2-3,6,10H,4-5,7-9H2,1H3,(H,20,21,24)
InChIKeyWQHWZNSFWRILTB-UHFFFAOYSA-N
MW398.06 g/mol
LogP1.61
Rot. Bonds8

About CID 177061943

CID 177061943 (PubChem CID 177061943) has the molecular formula C16H18BCl2N3O4 and a molecular weight of 398.06 g/mol.

Molecular Properties

Compound NameCID 177061943
PubChem CID177061943
Molecular FormulaC16H18BCl2N3O4
Molecular Weight398.06 g/mol
Exact Mass397.08
IUPAC Name—
SMILES[B]C(=O)COCCOCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C16H18BCl2N3O4/c1-10-7-22(11-2-3-12(18)13(19)6-11)21-16(10)20-15(24)9-26-5-4-25-8-14(17)23/h2-3,6,10H,4-5,7-9H2,1H3,(H,20,21,24)
InChIKeyWQHWZNSFWRILTB-UHFFFAOYSA-N
XLogP1.61
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.06
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177061943?
The IUPAC name of CID 177061943 (CID 177061943) is not available.
What is the SMILES notation for CID 177061943?
The canonical SMILES for CID 177061943 is [B]C(=O)COCCOCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C.
What is the InChIKey of CID 177061943?
The InChIKey is WQHWZNSFWRILTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BCl2N3O4/c1-10-7-22(11-2-3-12(18)13(19)6-11)21-16(10)20-15(24)9-26-5-4-25-8-14(17)23/h2-3,6,10H,4-5,7-9H2,1H3,(H,20,21,24).
What are the key properties of CID 177061943?
CID 177061943 has a molecular weight of 398.06 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177061943 is sourced from PubChem (CID 177061943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).