CID 70220421

C16H16BrN3O — CID 70220421

IUPAC—
SMILESCN1C(=O)C2(CC3(CC=CC3)c3ccc(Br)cc32)N=C1N
InChIInChI=1S/C16H16BrN3O/c1-20-13(21)16(19-14(20)18)9-15(6-2-3-7-15)11-5-4-10(17)8-12(11)16/h2-5,8H,6-7,9H2,1H3,(H2,18,19)
InChIKeyWZHKAIKHSNXWLE-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.42
Rot. Bonds

About CID 70220421

CID 70220421 (PubChem CID 70220421) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol.

Molecular Properties

Compound NameCID 70220421
PubChem CID70220421
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name—
SMILESCN1C(=O)C2(CC3(CC=CC3)c3ccc(Br)cc32)N=C1N
InChIInChI=1S/C16H16BrN3O/c1-20-13(21)16(19-14(20)18)9-15(6-2-3-7-15)11-5-4-10(17)8-12(11)16/h2-5,8H,6-7,9H2,1H3,(H2,18,19)
InChIKeyWZHKAIKHSNXWLE-UHFFFAOYSA-N
XLogP2.42
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70220421?
The IUPAC name of CID 70220421 (CID 70220421) is not available.
What is the SMILES notation for CID 70220421?
The canonical SMILES for CID 70220421 is CN1C(=O)C2(CC3(CC=CC3)c3ccc(Br)cc32)N=C1N.
What is the InChIKey of CID 70220421?
The InChIKey is WZHKAIKHSNXWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-20-13(21)16(19-14(20)18)9-15(6-2-3-7-15)11-5-4-10(17)8-12(11)16/h2-5,8H,6-7,9H2,1H3,(H2,18,19).
What are the key properties of CID 70220421?
CID 70220421 has a molecular weight of 346.23 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70220421 is sourced from PubChem (CID 70220421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).