2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide

C16H9ClFN5O2 — CID 146508128

IUPAC2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide
SMILESN#C/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(F)c1Cl
InChIInChI=1S/C16H9ClFN5O2/c17-14-9(2-1-3-10(14)18)12-8(6-19)4-5-11(24)13(12)15(25)23-16(21)22-7-20/h1-5,24H,(H3,21,22,23,25)
InChIKeyMKTJZLUHXFJHMD-UHFFFAOYSA-N
MW357.73 g/mol
LogP2.25
Rot. Bonds2

About 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide

2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide (PubChem CID 146508128) has the molecular formula C16H9ClFN5O2 and a molecular weight of 357.73 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide.

Molecular Properties

Compound Name2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide
PubChem CID146508128
Molecular FormulaC16H9ClFN5O2
Molecular Weight357.73 g/mol
Exact Mass357.04
IUPAC Name2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide
SMILESN#C/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(F)c1Cl
InChIInChI=1S/C16H9ClFN5O2/c17-14-9(2-1-3-10(14)18)12-8(6-19)4-5-11(24)13(12)15(25)23-16(21)22-7-20/h1-5,24H,(H3,21,22,23,25)
InChIKeyMKTJZLUHXFJHMD-UHFFFAOYSA-N
XLogP2.25
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
CID 146508004
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508038
3-cyano-N-(diaminomethylidene)-2-(2,3-difluorophenyl)-6-hydroxybenzamide
CID 147907702
2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508033
3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
2-(3-fluoro-2-methylphenyl)-6-hydroxy-N-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-3-methylbenzamide
CID 146508072
2-(2-chloro-3-methoxyphenyl)-3-cyano-N-(4,5-dihydro-1H-imidazol-2-yl)-6-hydroxybenzamide
CID 146507961
2-(2-chloro-3-fluorophenyl)-4-fluorobenzonitrile
CID 166879385
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
N-(5-chloro-2-hydroxybenzoyl)-2,6-difluorobenzamide
CID 10244966
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
2-[4-[2-[[N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamimidoyl]carbamoyl]-4-cyano-3-(3-fluoro-2-methylphenyl)phenoxy]-2-fluoro-5-methoxyphenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146874763

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide?
The IUPAC name of 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide (CID 146508128) is 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide.
What is the SMILES notation for 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide?
The canonical SMILES for 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide is N#C/N=C(\N)NC(=O)c1c(O)ccc(C#N)c1-c1cccc(F)c1Cl.
What is the InChIKey of 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide?
The InChIKey is MKTJZLUHXFJHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN5O2/c17-14-9(2-1-3-10(14)18)12-8(6-19)4-5-11(24)13(12)15(25)23-16(21)22-7-20/h1-5,24H,(H3,21,22,23,25).
What are the key properties of 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide?
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide has a molecular weight of 357.73 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide is sourced from PubChem (CID 146508128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).