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

C16H13FN4O3 — CID 159785938

IUPACN-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(OC)ccc1F
InChIInChI=1S/C16H13FN4O3/c1-20-11-5-6-12(22)14(15(23)21-16(18)19)13(11)9-7-8(24-2)3-4-10(9)17/h3-7,22H,2H3,(H4,18,19,21,23)
InChIKeyNHYHQMUKZBZXNI-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.17
Rot. Bonds3

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

N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide (PubChem CID 159785938) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide
PubChem CID159785938
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC NameN-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(OC)ccc1F
InChIInChI=1S/C16H13FN4O3/c1-20-11-5-6-12(22)14(15(23)21-16(18)19)13(11)9-7-8(24-2)3-4-10(9)17/h3-7,22H,2H3,(H4,18,19,21,23)
InChIKeyNHYHQMUKZBZXNI-UHFFFAOYSA-N
XLogP2.17
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide
CID 58407247
5-(2-fluoro-5-methoxyphenyl)-2-hydroxybenzaldehyde
CID 53220437
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
2-(2,4-diaminophenyl)-4-methoxyphenol
CID 22061985
2-chloro-6-(2-fluoro-5-methoxyphenyl)benzoic acid
CID 53226527
2-(2-fluoro-5-methoxyphenyl)-5-tri(propan-2-yl)silyloxyphenol
CID 131736006
1-[5-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]ethanone
CID 175647166
1-[1-(2-isocyano-5-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
CID 140877559
2-amino-N-(3-fluoro-4-hydroxyphenyl)-5-methoxybenzamide
CID 115413371
2-(4-chlorophenyl)-4-methoxyphenol
CID 57199343
2-(2-fluoro-4-methoxyphenyl)-4-methylphenol
CID 83130401

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide?
The IUPAC name of N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide (CID 159785938) is N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide is [C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(OC)ccc1F.
What is the InChIKey of N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide?
The InChIKey is NHYHQMUKZBZXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-20-11-5-6-12(22)14(15(23)21-16(18)19)13(11)9-7-8(24-2)3-4-10(9)17/h3-7,22H,2H3,(H4,18,19,21,23).
What are the key properties of N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide?
N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide has a molecular weight of 328.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide is sourced from PubChem (CID 159785938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).