N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride

C12H14ClN3O3 — CID 22447281

IUPACN-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride
SMILESCl.NC(N)=NC(=O)c1c(O)ccc2ccccc12.O
InChIInChI=1S/C12H11N3O2.ClH.H2O/c13-12(14)15-11(17)10-8-4-2-1-3-7(8)5-6-9(10)16;;/h1-6,16H,(H4,13,14,15,17);1H;1H2
InChIKeyXBWGOYJEPZNMHB-UHFFFAOYSA-N
MW283.72 g/mol
LogP0.56
Rot. Bonds1

About N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride

N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride (PubChem CID 22447281) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride
PubChem CID22447281
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC NameN-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride
SMILESCl.NC(N)=NC(=O)c1c(O)ccc2ccccc12.O
InChIInChI=1S/C12H11N3O2.ClH.H2O/c13-12(14)15-11(17)10-8-4-2-1-3-7(8)5-6-9(10)16;;/h1-6,16H,(H4,13,14,15,17);1H;1H2
InChIKeyXBWGOYJEPZNMHB-UHFFFAOYSA-N
XLogP0.56
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride (CID 22447281) is N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride is Cl.NC(N)=NC(=O)c1c(O)ccc2ccccc12.O.
What is the InChIKey of N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride?
The InChIKey is XBWGOYJEPZNMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2.ClH.H2O/c13-12(14)15-11(17)10-8-4-2-1-3-7(8)5-6-9(10)16;;/h1-6,16H,(H4,13,14,15,17);1H;1H2.
What are the key properties of N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride?
N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride has a molecular weight of 283.72 g/mol, XLogP of 0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride is sourced from PubChem (CID 22447281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).