2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole

C17H10Br2Cl2N4 — CID 157162507

IUPAC2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole
SMILESClc1c(Br)ccc2c1C=NC2.N#CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C9H5BrClN3.C8H5BrClN/c10-7-1-2-8-6(9(7)11)5-14(13-8)4-3-12;9-7-2-1-5-3-11-4-6(5)8(7)10/h1-2,5H,4H2;1-2,4H,3H2
InChIKeyAMNPTEOYCNMPGI-UHFFFAOYSA-N
MW501.01 g/mol
LogP6.01
Rot. Bonds1

About 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole

2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole (PubChem CID 157162507) has the molecular formula C17H10Br2Cl2N4 and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole.

Molecular Properties

Compound Name2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole
PubChem CID157162507
Molecular FormulaC17H10Br2Cl2N4
Molecular Weight501.01 g/mol
Exact Mass497.86
IUPAC Name2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole
SMILESClc1c(Br)ccc2c1C=NC2.N#CCn1cc2c(Cl)c(Br)ccc2n1
InChIInChI=1S/C9H5BrClN3.C8H5BrClN/c10-7-1-2-8-6(9(7)11)5-14(13-8)4-3-12;9-7-2-1-5-3-11-4-6(5)8(7)10/h1-2,5H,4H2;1-2,4H,3H2
InChIKeyAMNPTEOYCNMPGI-UHFFFAOYSA-N
XLogP6.01
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-4-chloro-2-(fluoromethyl)indazole
CID 146307863
5-Bromo-4-chloro-2-(difluoromethyl)indazole
CID 164860271
5-Bromo-4-chloro-1-(difluoromethyl)indazole
CID 164860445
5-Bromo-1-(4-chlorobenzyl)-1H-indazole
CID 59148056
5-Bromo-2-(4-chlorobenzyl)-2H-indazole
CID 59148136
5-Bromo-4-chloro-1-phenylindazole
CID 59437254
5-Bromo-6-chloro-1-pentylindazole
CID 70957887
5-Bromo-4-chloro-1-methyl-1H-indazole
CID 84705237
6-Bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole
CID 118105151
6-Bromo-3-chloro-1-[(2-chloro-6-methylphenyl)methyl]indazole
CID 118105382
5-Bromo-1-[2-(2-chlorophenyl)ethyl]indazole-7-carbonitrile
CID 130204504
5-Bromo-4-chloro-2-ethyl-2H-indazole
CID 146307837

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole?
The IUPAC name of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole (CID 157162507) is 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole.
What is the SMILES notation for 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole?
The canonical SMILES for 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole is Clc1c(Br)ccc2c1C=NC2.N#CCn1cc2c(Cl)c(Br)ccc2n1.
What is the InChIKey of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole?
The InChIKey is AMNPTEOYCNMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3.C8H5BrClN/c10-7-1-2-8-6(9(7)11)5-14(13-8)4-3-12;9-7-2-1-5-3-11-4-6(5)8(7)10/h1-2,5H,4H2;1-2,4H,3H2.
What are the key properties of 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole?
2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole has a molecular weight of 501.01 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-chloroindazol-2-yl)acetonitrile;5-bromo-4-chloro-1H-isoindole is sourced from PubChem (CID 157162507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).