CID 58424720

C17H21BrN4O3 — CID 58424720

IUPAC—
SMILESCC(=O)N1CCCC2(C1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H21BrN4O3/c1-11(23)22-7-3-6-16(10-22)9-17(20-15(19)21(2)25-17)13-8-12(18)4-5-14(13)24-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,20)
InChIKeyHWZVCCIWJYBHTJ-UHFFFAOYSA-N
MW409.28 g/mol
LogP1.96
Rot. Bonds

About CID 58424720

CID 58424720 (PubChem CID 58424720) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol.

Molecular Properties

Compound NameCID 58424720
PubChem CID58424720
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC Name—
SMILESCC(=O)N1CCCC2(C1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H21BrN4O3/c1-11(23)22-7-3-6-16(10-22)9-17(20-15(19)21(2)25-17)13-8-12(18)4-5-14(13)24-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,20)
InChIKeyHWZVCCIWJYBHTJ-UHFFFAOYSA-N
XLogP1.96
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58424720?
The IUPAC name of CID 58424720 (CID 58424720) is not available.
What is the SMILES notation for CID 58424720?
The canonical SMILES for CID 58424720 is CC(=O)N1CCCC2(C1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2.
What is the InChIKey of CID 58424720?
The InChIKey is HWZVCCIWJYBHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c1-11(23)22-7-3-6-16(10-22)9-17(20-15(19)21(2)25-17)13-8-12(18)4-5-14(13)24-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,19,20).
What are the key properties of CID 58424720?
CID 58424720 has a molecular weight of 409.28 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424720 is sourced from PubChem (CID 58424720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).