CID 58424261

C18H22BrN3O2 — CID 58424261

IUPAC—
SMILESCC1CCC2(CC1)CC1(N=C(N)N(C)C1=O)c1cc(Br)ccc1O2
InChIInChI=1S/C18H22BrN3O2/c1-11-5-7-17(8-6-11)10-18(15(23)22(2)16(20)21-18)13-9-12(19)3-4-14(13)24-17/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21)
InChIKeyKANHEJCOTQDVGL-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.16
Rot. Bonds

About CID 58424261

CID 58424261 (PubChem CID 58424261) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol.

Molecular Properties

Compound NameCID 58424261
PubChem CID58424261
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name—
SMILESCC1CCC2(CC1)CC1(N=C(N)N(C)C1=O)c1cc(Br)ccc1O2
InChIInChI=1S/C18H22BrN3O2/c1-11-5-7-17(8-6-11)10-18(15(23)22(2)16(20)21-18)13-9-12(19)3-4-14(13)24-17/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21)
InChIKeyKANHEJCOTQDVGL-UHFFFAOYSA-N
XLogP3.16
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58424261?
The IUPAC name of CID 58424261 (CID 58424261) is not available.
What is the SMILES notation for CID 58424261?
The canonical SMILES for CID 58424261 is CC1CCC2(CC1)CC1(N=C(N)N(C)C1=O)c1cc(Br)ccc1O2.
What is the InChIKey of CID 58424261?
The InChIKey is KANHEJCOTQDVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-11-5-7-17(8-6-11)10-18(15(23)22(2)16(20)21-18)13-9-12(19)3-4-14(13)24-17/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21).
What are the key properties of CID 58424261?
CID 58424261 has a molecular weight of 392.30 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424261 is sourced from PubChem (CID 58424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).