4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid

C13H11N5O4S — CID 172980133

IUPAC4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H11N5O4S/c14-6-9(13(15)16)17-18-12-8-4-2-1-3-7(8)11(5-10(12)19)23(20,21)22/h1-5,18-19H,(H3,15,16)(H,20,21,22)/b17-9+
InChIKeyZEOZTPINVIDIQT-RQZCQDPDSA-N
MW333.33 g/mol
LogP1.02
Rot. Bonds4

About 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 172980133) has the molecular formula C13H11N5O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID172980133
Molecular FormulaC13H11N5O4S
Molecular Weight333.33 g/mol
Exact Mass333.05
IUPAC Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H11N5O4S/c14-6-9(13(15)16)17-18-12-8-4-2-1-3-7(8)11(5-10(12)19)23(20,21)22/h1-5,18-19H,(H3,15,16)(H,20,21,22)/b17-9+
InChIKeyZEOZTPINVIDIQT-RQZCQDPDSA-N
XLogP1.02
TPSA172.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172980034
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
CID 168610574
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978404
8-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
CID 172978935
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 172977270
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976779
(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977129
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977746
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid (CID 172980133) is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid is [H]/N=C(N)/C(C#N)=N/Nc1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is ZEOZTPINVIDIQT-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H11N5O4S/c14-6-9(13(15)16)17-18-12-8-4-2-1-3-7(8)11(5-10(12)19)23(20,21)22/h1-5,18-19H,(H3,15,16)(H,20,21,22)/b17-9+.
What are the key properties of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid?
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 333.33 g/mol, XLogP of 1.02, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 172980133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).