2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide

C12H12N4O4 — CID 135496562

IUPAC2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide
SMILESNC(=NO)c1c(C(N)=NO)c(O)c2ccccc2c1O
InChIInChI=1S/C12H12N4O4/c13-11(15-19)7-8(12(14)16-20)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,17-20H,(H2,13,15)(H2,14,16)
InChIKeyNIPPUSPNWIZRLR-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.44
Rot. Bonds2

About 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide

2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide (PubChem CID 135496562) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide.

Molecular Properties

Compound Name2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide
PubChem CID135496562
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide
SMILESNC(=NO)c1c(C(N)=NO)c(O)c2ccccc2c1O
InChIInChI=1S/C12H12N4O4/c13-11(15-19)7-8(12(14)16-20)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,17-20H,(H2,13,15)(H2,14,16)
InChIKeyNIPPUSPNWIZRLR-UHFFFAOYSA-N
XLogP0.44
TPSA157.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.25
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N'-hydroxycinnoline-4-carboximidamide
CID 176622769
N',2-dihydroxybenzenecarboximidamide
CID 4227476
N'-hydroxybenzenecarboximidamide
CID 142861747
3-amino-1,4-dihydroxynaphthalene-2-carboxylic acid
CID 101198518
N'-hydroxy-2,6-dimethylbenzenecarboximidamide
CID 6299742
2,6-difluoro-N'-hydroxybenzenecarboximidamide
CID 3492978
2-ethyl-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 57368784
2-fluoro-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxyindole-3-carboximidamide
CID 145028312
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
N'-hydroxy-4-methoxyquinoline-3-carboximidamide
CID 43669877
N'-hydroxy-1,2-benzoxazole-3-carboximidamide
CID 136969995
2-chloro-N'-hydroxybenzenecarboximidamide
CID 3748706

Frequently Asked Questions

What is the IUPAC name of 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide?
The IUPAC name of 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide (CID 135496562) is 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide.
What is the SMILES notation for 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide?
The canonical SMILES for 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide is NC(=NO)c1c(C(N)=NO)c(O)c2ccccc2c1O.
What is the InChIKey of 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide?
The InChIKey is NIPPUSPNWIZRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-11(15-19)7-8(12(14)16-20)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,17-20H,(H2,13,15)(H2,14,16).
What are the key properties of 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide?
2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide has a molecular weight of 276.25 g/mol, XLogP of 0.44, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',3-N',1,4-tetrahydroxynaphthalene-2,3-dicarboximidamide is sourced from PubChem (CID 135496562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).