CID 164582687

C18H19BrN2O4 — CID 164582687

IUPAC—
SMILESCOc1cc2c(cc1OC)C1(CCC3(CC1)NC(=O)NC3=O)C(Br)=C2
InChIInChI=1S/C18H19BrN2O4/c1-24-12-7-10-8-14(19)17(11(10)9-13(12)25-2)3-5-18(6-4-17)15(22)20-16(23)21-18/h7-9H,3-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyAPRHUGACWUUKRH-UHFFFAOYSA-N
MW407.26 g/mol
LogP2.84
Rot. Bonds2

About CID 164582687

CID 164582687 (PubChem CID 164582687) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol.

Molecular Properties

Compound NameCID 164582687
PubChem CID164582687
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C1(CCC3(CC1)NC(=O)NC3=O)C(Br)=C2
InChIInChI=1S/C18H19BrN2O4/c1-24-12-7-10-8-14(19)17(11(10)9-13(12)25-2)3-5-18(6-4-17)15(22)20-16(23)21-18/h7-9H,3-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyAPRHUGACWUUKRH-UHFFFAOYSA-N
XLogP2.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164582687?
The IUPAC name of CID 164582687 (CID 164582687) is not available.
What is the SMILES notation for CID 164582687?
The canonical SMILES for CID 164582687 is COc1cc2c(cc1OC)C1(CCC3(CC1)NC(=O)NC3=O)C(Br)=C2.
What is the InChIKey of CID 164582687?
The InChIKey is APRHUGACWUUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-24-12-7-10-8-14(19)17(11(10)9-13(12)25-2)3-5-18(6-4-17)15(22)20-16(23)21-18/h7-9H,3-6H2,1-2H3,(H2,20,21,22,23).
What are the key properties of CID 164582687?
CID 164582687 has a molecular weight of 407.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164582687 is sourced from PubChem (CID 164582687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).