3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide

C12H15N5O2 — CID 146508024

IUPAC3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1c(C#N)ccc(O)c1C(=O)N=C(N)N
InChIInChI=1S/C12H15N5O2/c1-6(2)16-10-7(5-13)3-4-8(18)9(10)11(19)17-12(14)15/h3-4,6,16,18H,1-2H3,(H4,14,15,17,19)
InChIKeyHJRNFRCXZAGGET-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.50
Rot. Bonds3

About 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide

3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide (PubChem CID 146508024) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide
PubChem CID146508024
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1c(C#N)ccc(O)c1C(=O)N=C(N)N
InChIInChI=1S/C12H15N5O2/c1-6(2)16-10-7(5-13)3-4-8(18)9(10)11(19)17-12(14)15/h3-4,6,16,18H,1-2H3,(H4,14,15,17,19)
InChIKeyHJRNFRCXZAGGET-UHFFFAOYSA-N
XLogP0.50
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-6-hydroxy-2-methylbenzamide
CID 146508171
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)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508038
2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508033
3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide
CID 146507998
3-cyano-N-(diaminomethylidene)-4-methoxybenzamide
CID 23195916
N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride
CID 22447281
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-2-(dimethylamino)-6-hydroxy-3-isocyanobenzamide
CID 159065836

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide?
The IUPAC name of 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide (CID 146508024) is 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide.
What is the SMILES notation for 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide?
The canonical SMILES for 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide is CC(C)Nc1c(C#N)ccc(O)c1C(=O)N=C(N)N.
What is the InChIKey of 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide?
The InChIKey is HJRNFRCXZAGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-6(2)16-10-7(5-13)3-4-8(18)9(10)11(19)17-12(14)15/h3-4,6,16,18H,1-2H3,(H4,14,15,17,19).
What are the key properties of 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide?
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide has a molecular weight of 261.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide is sourced from PubChem (CID 146508024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).