2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide

C15H10ClFN4O2 — CID 146508033

IUPAC2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(Cl)c1F
InChIInChI=1S/C15H10ClFN4O2/c16-9-3-1-2-8(13(9)17)11-7(6-18)4-5-10(22)12(11)14(23)21-15(19)20/h1-5,22H,(H4,19,20,21,23)
InChIKeyRUUZGMMXWNOCRO-UHFFFAOYSA-N
MW332.72 g/mol
LogP2.14
Rot. Bonds2

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

2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide (PubChem CID 146508033) has the molecular formula C15H10ClFN4O2 and a molecular weight of 332.72 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
PubChem CID146508033
Molecular FormulaC15H10ClFN4O2
Molecular Weight332.72 g/mol
Exact Mass332.05
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(Cl)c1F
InChIInChI=1S/C15H10ClFN4O2/c16-9-3-1-2-8(13(9)17)11-7(6-18)4-5-10(22)12(11)14(23)21-15(19)20/h1-5,22H,(H4,19,20,21,23)
InChIKeyRUUZGMMXWNOCRO-UHFFFAOYSA-N
XLogP2.14
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(diaminomethylidene)-2-(2,3-difluorophenyl)-6-hydroxybenzamide
CID 147907702
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508038
3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507956
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-methylbenzamide
CID 146508171
2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
CID 146508004
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(N'-cyanocarbamimidoyl)-6-hydroxybenzamide
CID 146508128
3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide
CID 146507998
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide
CID 146508024
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
N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide
CID 159909402

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide (CID 146508033) is 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide is N#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The InChIKey is RUUZGMMXWNOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O2/c16-9-3-1-2-8(13(9)17)11-7(6-18)4-5-10(22)12(11)14(23)21-15(19)20/h1-5,22H,(H4,19,20,21,23).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide has a molecular weight of 332.72 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide is sourced from PubChem (CID 146508033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).