CID 164979084

C27H25BrN4O6 — CID 164979084

IUPAC—
SMILESC.COC(=O)c1cc(C#N)c2oc(-c3cccc(Br)c3C)nc2c1.COC(=O)c1cc(N)c(O)c(C#N)c1.[2H][2H]
InChIInChI=1S/C17H11BrN2O3.C9H8N2O3.CH4.H2/c1-9-12(4-3-5-13(9)18)16-20-14-7-10(17(21)22-2)6-11(8-19)15(14)23-16;1-14-9(13)5-2-6(4-10)8(12)7(11)3-5;;/h3-7H,1-2H3;2-3,12H,11H2,1H3;1H4;1H/i;;;1+1D
InChIKeyFFEQVNKKFFAJDP-WCRIQIPBSA-N
MW583.44 g/mol
LogP5.74
Rot. Bonds3

About CID 164979084

CID 164979084 (PubChem CID 164979084) has the molecular formula C27H25BrN4O6 and a molecular weight of 583.44 g/mol.

Molecular Properties

Compound NameCID 164979084
PubChem CID164979084
Molecular FormulaC27H25BrN4O6
Molecular Weight583.44 g/mol
Exact Mass582.11
IUPAC Name—
SMILESC.COC(=O)c1cc(C#N)c2oc(-c3cccc(Br)c3C)nc2c1.COC(=O)c1cc(N)c(O)c(C#N)c1.[2H][2H]
InChIInChI=1S/C17H11BrN2O3.C9H8N2O3.CH4.H2/c1-9-12(4-3-5-13(9)18)16-20-14-7-10(17(21)22-2)6-11(8-19)15(14)23-16;1-14-9(13)5-2-6(4-10)8(12)7(11)3-5;;/h3-7H,1-2H3;2-3,12H,11H2,1H3;1H4;1H/i;;;1+1D
InChIKeyFFEQVNKKFFAJDP-WCRIQIPBSA-N
XLogP5.74
TPSA172.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.44
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164979084?
The IUPAC name of CID 164979084 (CID 164979084) is not available.
What is the SMILES notation for CID 164979084?
The canonical SMILES for CID 164979084 is C.COC(=O)c1cc(C#N)c2oc(-c3cccc(Br)c3C)nc2c1.COC(=O)c1cc(N)c(O)c(C#N)c1.[2H][2H].
What is the InChIKey of CID 164979084?
The InChIKey is FFEQVNKKFFAJDP-WCRIQIPBSA-N. The full InChI is InChI=1S/C17H11BrN2O3.C9H8N2O3.CH4.H2/c1-9-12(4-3-5-13(9)18)16-20-14-7-10(17(21)22-2)6-11(8-19)15(14)23-16;1-14-9(13)5-2-6(4-10)8(12)7(11)3-5;;/h3-7H,1-2H3;2-3,12H,11H2,1H3;1H4;1H/i;;;1+1D.
What are the key properties of CID 164979084?
CID 164979084 has a molecular weight of 583.44 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164979084 is sourced from PubChem (CID 164979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).