N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide

C11H13N5O2 — CID 159065836

IUPACN-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1N(C)C
InChIInChI=1S/C11H13N5O2/c1-14-6-4-5-7(17)8(9(6)16(2)3)10(18)15-11(12)13/h4-5,17H,2-3H3,(H4,12,13,15,18)
InChIKeyJZASNTPXRWSWLR-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.42
Rot. Bonds2

About N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide

N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide (PubChem CID 159065836) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide
PubChem CID159065836
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1N(C)C
InChIInChI=1S/C11H13N5O2/c1-14-6-4-5-7(17)8(9(6)16(2)3)10(18)15-11(12)13/h4-5,17H,2-3H3,(H4,12,13,15,18)
InChIKeyJZASNTPXRWSWLR-UHFFFAOYSA-N
XLogP0.42
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.42
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

N-(diaminomethylidene)-6-hydroxy-3-isocyano-2-(2-methylphenyl)benzamide
CID 159909402
N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-methylbenzamide
CID 163975521
N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide
CID 158652761
N-(diaminomethylidene)-2-(2-fluoro-5-methoxyphenyl)-6-hydroxy-3-isocyanobenzamide
CID 159785938
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
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-methylbenzamide
CID 146508171
N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride
CID 22447281
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide
CID 146508024
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-8-[2,6-difluoro-4-(hydroxymethyl)phenyl]-7-isocyanonaphthalene-2-carboxamide
CID 88554006
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide?
The IUPAC name of N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide (CID 159065836) is N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide is [C-]#[N+]c1ccc(O)c(C(=O)N=C(N)N)c1N(C)C.
What is the InChIKey of N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide?
The InChIKey is JZASNTPXRWSWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-14-6-4-5-7(17)8(9(6)16(2)3)10(18)15-11(12)13/h4-5,17H,2-3H3,(H4,12,13,15,18).
What are the key properties of N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide?
N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide has a molecular weight of 247.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide is sourced from PubChem (CID 159065836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).