8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole

C16H9BrClN3 — CID 86702525

IUPAC8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole
SMILESClc1nc2c3ccc(Br)cc3nn2cc1-c1ccccc1
InChIInChI=1S/C16H9BrClN3/c17-11-6-7-12-14(8-11)20-21-9-13(15(18)19-16(12)21)10-4-2-1-3-5-10/h1-9H
InChIKeyNHJJFCZWBMWQHC-UHFFFAOYSA-N
MW358.63 g/mol
LogP4.97
Rot. Bonds1

About 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole

8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole (PubChem CID 86702525) has the molecular formula C16H9BrClN3 and a molecular weight of 358.63 g/mol. Its IUPAC name is 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole.

Molecular Properties

Compound Name8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole
PubChem CID86702525
Molecular FormulaC16H9BrClN3
Molecular Weight358.63 g/mol
Exact Mass356.97
IUPAC Name8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole
SMILESClc1nc2c3ccc(Br)cc3nn2cc1-c1ccccc1
InChIInChI=1S/C16H9BrClN3/c17-11-6-7-12-14(8-11)20-21-9-13(15(18)19-16(12)21)10-4-2-1-3-5-10/h1-9H
InChIKeyNHJJFCZWBMWQHC-UHFFFAOYSA-N
XLogP4.97
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole?
The IUPAC name of 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole (CID 86702525) is 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole.
What is the SMILES notation for 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole?
The canonical SMILES for 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole is Clc1nc2c3ccc(Br)cc3nn2cc1-c1ccccc1.
What is the InChIKey of 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole?
The InChIKey is NHJJFCZWBMWQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClN3/c17-11-6-7-12-14(8-11)20-21-9-13(15(18)19-16(12)21)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole?
8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole has a molecular weight of 358.63 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-3-phenylpyrimido[1,2-b]indazole is sourced from PubChem (CID 86702525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).