CID 58197184

C17H20BrN3O2 — CID 58197184

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(O)CC1
InChIInChI=1S/C17H20BrN3O2/c1-21-14(23)17(20-15(21)19)13-8-11(18)3-2-10(13)9-16(17)6-4-12(22)5-7-16/h2-3,8,12,22H,4-7,9H2,1H3,(H2,19,20)
InChIKeyMLIATGADCYEJCM-UHFFFAOYSA-N
MW378.27 g/mol
LogP1.91
Rot. Bonds

About CID 58197184

CID 58197184 (PubChem CID 58197184) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol.

Molecular Properties

Compound NameCID 58197184
PubChem CID58197184
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(O)CC1
InChIInChI=1S/C17H20BrN3O2/c1-21-14(23)17(20-15(21)19)13-8-11(18)3-2-10(13)9-16(17)6-4-12(22)5-7-16/h2-3,8,12,22H,4-7,9H2,1H3,(H2,19,20)
InChIKeyMLIATGADCYEJCM-UHFFFAOYSA-N
XLogP1.91
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197184?
The IUPAC name of CID 58197184 (CID 58197184) is not available.
What is the SMILES notation for CID 58197184?
The canonical SMILES for CID 58197184 is CN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(O)CC1.
What is the InChIKey of CID 58197184?
The InChIKey is MLIATGADCYEJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-21-14(23)17(20-15(21)19)13-8-11(18)3-2-10(13)9-16(17)6-4-12(22)5-7-16/h2-3,8,12,22H,4-7,9H2,1H3,(H2,19,20).
What are the key properties of CID 58197184?
CID 58197184 has a molecular weight of 378.27 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197184 is sourced from PubChem (CID 58197184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).