2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one

C14H15BrN2O — CID 63276255

IUPAC2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESO=C1C2CCCCC2=NN1Cc1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O/c15-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)16-17/h3-5,8,12H,1-2,6-7,9H2
InChIKeyLSEPLBZUNBTSEI-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.34
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one

2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one (PubChem CID 63276255) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one
PubChem CID63276255
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESO=C1C2CCCCC2=NN1Cc1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O/c15-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)16-17/h3-5,8,12H,1-2,6-7,9H2
InChIKeyLSEPLBZUNBTSEI-UHFFFAOYSA-N
XLogP3.34
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one (CID 63276255) is 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one is O=C1C2CCCCC2=NN1Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The InChIKey is LSEPLBZUNBTSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)16-17/h3-5,8,12H,1-2,6-7,9H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one?
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one has a molecular weight of 307.19 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one is sourced from PubChem (CID 63276255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).