3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one

C17H11Cl2NO3 — CID 146020943

IUPAC3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one
SMILESC/C(=N\c1ccc(Cl)c(Cl)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H11Cl2NO3/c1-9(20-10-6-7-12(18)13(19)8-10)15-16(21)11-4-2-3-5-14(11)23-17(15)22/h2-8,21H,1H3/b20-9+
InChIKeyJMDIIBPEPDFSRD-AWQFTUOYSA-N
MW348.19 g/mol
LogP4.95
Rot. Bonds2

About 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one

3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one (PubChem CID 146020943) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one
PubChem CID146020943
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Name3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one
SMILESC/C(=N\c1ccc(Cl)c(Cl)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H11Cl2NO3/c1-9(20-10-6-7-12(18)13(19)8-10)15-16(21)11-4-2-3-5-14(11)23-17(15)22/h2-8,21H,1H3/b20-9+
InChIKeyJMDIIBPEPDFSRD-AWQFTUOYSA-N
XLogP4.95
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[N-(4-hydroxy-3-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 171392814
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288
[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 135444488
[(Z)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 136884261
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
CID 162651588
4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one
CID 171804318
4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
CID 146020961
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
CID 139080929
4-hydroxy-3-methylchromen-2-one
CID 54687016
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one (CID 146020943) is 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one is C/C(=N\c1ccc(Cl)c(Cl)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one?
The InChIKey is JMDIIBPEPDFSRD-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c1-9(20-10-6-7-12(18)13(19)8-10)15-16(21)11-4-2-3-5-14(11)23-17(15)22/h2-8,21H,1H3/b20-9+.
What are the key properties of 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one?
3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one has a molecular weight of 348.19 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 146020943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).