CID 177061894

C17H19BCl2N4O4 — CID 177061894

IUPAC—
SMILES[B]C(=O)COCC(=O)NCCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H19BCl2N4O4/c18-14(25)9-28-10-17(27)21-6-1-2-16(26)22-15-5-7-24(23-15)11-3-4-12(19)13(20)8-11/h3-4,8H,1-2,5-7,9-10H2,(H,21,27)(H,22,23,26)
InChIKeyMGYNVNGSTGPVNN-UHFFFAOYSA-N
MW425.08 g/mol
LogP1.24
Rot. Bonds9

About CID 177061894

CID 177061894 (PubChem CID 177061894) has the molecular formula C17H19BCl2N4O4 and a molecular weight of 425.08 g/mol.

Molecular Properties

Compound NameCID 177061894
PubChem CID177061894
Molecular FormulaC17H19BCl2N4O4
Molecular Weight425.08 g/mol
Exact Mass424.09
IUPAC Name—
SMILES[B]C(=O)COCC(=O)NCCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H19BCl2N4O4/c18-14(25)9-28-10-17(27)21-6-1-2-16(26)22-15-5-7-24(23-15)11-3-4-12(19)13(20)8-11/h3-4,8H,1-2,5-7,9-10H2,(H,21,27)(H,22,23,26)
InChIKeyMGYNVNGSTGPVNN-UHFFFAOYSA-N
XLogP1.24
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.08
LogP ≤ 51.24
H-Bond Donors ≤ 52
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 177061894?
The IUPAC name of CID 177061894 (CID 177061894) is not available.
What is the SMILES notation for CID 177061894?
The canonical SMILES for CID 177061894 is [B]C(=O)COCC(=O)NCCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of CID 177061894?
The InChIKey is MGYNVNGSTGPVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BCl2N4O4/c18-14(25)9-28-10-17(27)21-6-1-2-16(26)22-15-5-7-24(23-15)11-3-4-12(19)13(20)8-11/h3-4,8H,1-2,5-7,9-10H2,(H,21,27)(H,22,23,26).
What are the key properties of CID 177061894?
CID 177061894 has a molecular weight of 425.08 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177061894 is sourced from PubChem (CID 177061894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).