N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide

C16H13FN4O2 — CID 158652761

IUPACN-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(C)ccc1F
InChIInChI=1S/C16H13FN4O2/c1-8-3-4-10(17)9(7-8)13-11(20-2)5-6-12(22)14(13)15(23)21-16(18)19/h3-7,22H,1H3,(H4,18,19,21,23)
InChIKeyIBTGQGFAWXOGCZ-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.47
Rot. Bonds2

About N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide

N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide (PubChem CID 158652761) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide
PubChem CID158652761
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC NameN-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(C)ccc1F
InChIInChI=1S/C16H13FN4O2/c1-8-3-4-10(17)9(7-8)13-11(20-2)5-6-12(22)14(13)15(23)21-16(18)19/h3-7,22H,1H3,(H4,18,19,21,23)
InChIKeyIBTGQGFAWXOGCZ-UHFFFAOYSA-N
XLogP2.47
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide
CID 159785938
N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide
CID 159909402
N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide
CID 163914456
N-(diaminomethylidene)-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-hydroxy-3-isocyanobenzamide
CID 159461516
N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide
CID 159065836
N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide
CID 163975521
N-(diaminomethylidene)-8-[2,6-difluoro-4-(hydroxymethyl)phenyl]-7-isocyanonaphthalene-2-carboxamide
CID 88554006
3-cyano-N-(diaminomethylidene)-2-(2,3-difluorophenyl)-6-hydroxybenzamide
CID 147907702
3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508038
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
1,2,3,4,5-pentafluoro-6-(2-fluoro-5-methylphenyl)benzene
CID 134617358

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide?
The IUPAC name of N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide (CID 158652761) is N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide is [C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(C)ccc1F.
What is the InChIKey of N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide?
The InChIKey is IBTGQGFAWXOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-8-3-4-10(17)9(7-8)13-11(20-2)5-6-12(22)14(13)15(23)21-16(18)19/h3-7,22H,1H3,(H4,18,19,21,23).
What are the key properties of N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide?
N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide has a molecular weight of 312.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide is sourced from PubChem (CID 158652761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).