2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C18H13Cl2NO2 — CID 135450728

IUPAC2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\Cc1ccc(Cl)c(Cl)c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H13Cl2NO2/c1-10(21-9-11-6-7-14(19)15(20)8-11)16-17(22)12-4-2-3-5-13(12)18(16)23/h2-8,22H,9H2,1H3/b21-10+
InChIKeyAVBUEKVRYYCBNS-UFFVCSGVSA-N
MW346.21 g/mol
LogP5.12
Rot. Bonds3

About 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135450728) has the molecular formula C18H13Cl2NO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135450728
Molecular FormulaC18H13Cl2NO2
Molecular Weight346.21 g/mol
Exact Mass345.03
IUPAC Name2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\Cc1ccc(Cl)c(Cl)c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H13Cl2NO2/c1-10(21-9-11-6-7-14(19)15(20)8-11)16-17(22)12-4-2-3-5-13(12)18(16)23/h2-8,22H,9H2,1H3/b21-10+
InChIKeyAVBUEKVRYYCBNS-UFFVCSGVSA-N
XLogP5.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.21
LogP ≤ 55.12
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

3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
CID 135411342
2-[N-[(2,4-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135495299
N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135418984
2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135438310
2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135441617
2-[N-(3-acetylphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135470599
2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
CID 137036855
3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
CID 135675030
3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one
CID 135537857
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
1-hydroxy-3-oxo-N-(pyridin-2-ylmethyl)indene-2-carboximidoyl cyanide
CID 135438579
methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate
CID 135415812

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135450728) is 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is C/C(=N\Cc1ccc(Cl)c(Cl)c1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is AVBUEKVRYYCBNS-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H13Cl2NO2/c1-10(21-9-11-6-7-14(19)15(20)8-11)16-17(22)12-4-2-3-5-13(12)18(16)23/h2-8,22H,9H2,1H3/b21-10+.
What are the key properties of 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 346.21 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135450728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).