3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide

C10H12N4O3 — CID 146508158

IUPAC3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1ccc(O)c(C(=O)N=C(N)N)c1
InChIInChI=1S/C10H12N4O3/c1-13-8(16)5-2-3-7(15)6(4-5)9(17)14-10(11)12/h2-4,15H,1H3,(H,13,16)(H4,11,12,14,17)
InChIKeyCEFLKXHKSZOONR-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.83
Rot. Bonds2

About 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide

3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide (PubChem CID 146508158) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide
PubChem CID146508158
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1ccc(O)c(C(=O)N=C(N)N)c1
InChIInChI=1S/C10H12N4O3/c1-13-8(16)5-2-3-7(15)6(4-5)9(17)14-10(11)12/h2-4,15H,1H3,(H,13,16)(H4,11,12,14,17)
InChIKeyCEFLKXHKSZOONR-UHFFFAOYSA-N
XLogP-0.83
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
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

4-hydroxybenzene-1,3-dicarbohydrazide
CID 13149470
N-(diaminomethylidene)-2-hydroxy-5-(2-methyl-4-pyridinyl)benzamide
CID 146508037
3-N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 154337110
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
3-hydroxy-2-N,7-N-dimethylnaphthalene-2,7-dicarboxamide
CID 59002091
3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
CID 22078535
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
CID 506096
N-methyl-4-prop-1-ynylbenzamide
CID 126551972
4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
N-methyl-3-nitrosobenzamide
CID 89195541

Frequently Asked Questions

What is the IUPAC name of 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide (CID 146508158) is 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide is CNC(=O)c1ccc(O)c(C(=O)N=C(N)N)c1.
What is the InChIKey of 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is CEFLKXHKSZOONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-13-8(16)5-2-3-7(15)6(4-5)9(17)14-10(11)12/h2-4,15H,1H3,(H,13,16)(H4,11,12,14,17).
What are the key properties of 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide?
3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 236.23 g/mol, XLogP of -0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(diaminomethylidene)-4-hydroxy-1-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 146508158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).