2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C17H12BrNO2 — CID 135441617

IUPAC2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\c1ccc(Br)cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H12BrNO2/c1-10(19-12-8-6-11(18)7-9-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,20H,1H3/b19-10+
InChIKeyTVAUREFCCXOLPB-VXLYETTFSA-N
MW342.19 g/mol
LogP4.71
Rot. Bonds2

About 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135441617) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135441617
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\c1ccc(Br)cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H12BrNO2/c1-10(19-12-8-6-11(18)7-9-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,20H,1H3/b19-10+
InChIKeyTVAUREFCCXOLPB-VXLYETTFSA-N
XLogP4.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135401657
4-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]benzenesulfonamide
CID 135408455
2-[N-(3-acetylphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135470599
3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
CID 135442008
3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one
CID 135537857
2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135488854
3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one
CID 135498207
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
CID 135411342
N,N'-bis(4-fluorophenyl)-1-hydroxy-3,4-dioxonaphthalene-2-carboximidamide
CID 137318007
2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135438310
3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
CID 135675030

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135441617) is 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is C/C(=N\c1ccc(Br)cc1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is TVAUREFCCXOLPB-VXLYETTFSA-N. The full InChI is InChI=1S/C17H12BrNO2/c1-10(19-12-8-6-11(18)7-9-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,20H,1H3/b19-10+.
What are the key properties of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 342.19 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135441617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).