4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid

C10H7Cl2N5O2 — CID 172979441

IUPAC4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl2N5O2/c11-7-4(10(18)19)1-2-5(8(7)12)16-17-6(3-13)9(14)15/h1-2,16H,(H3,14,15)(H,18,19)/b17-6+
InChIKeyANWSHBLHNDUMPB-UBKPWBPPSA-N
MW300.11 g/mol
LogP1.92
Rot. Bonds4

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

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid (PubChem CID 172979441) has the molecular formula C10H7Cl2N5O2 and a molecular weight of 300.11 g/mol. Its IUPAC name is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
PubChem CID172979441
Molecular FormulaC10H7Cl2N5O2
Molecular Weight300.11 g/mol
Exact Mass299.00
IUPAC Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl2N5O2/c11-7-4(10(18)19)1-2-5(8(7)12)16-17-6(3-13)9(14)15/h1-2,16H,(H3,14,15)(H,18,19)/b17-6+
InChIKeyANWSHBLHNDUMPB-UBKPWBPPSA-N
XLogP1.92
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 172979298
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
CID 172977325
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid?
The IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid (CID 172979441) is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid.
What is the SMILES notation for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid?
The canonical SMILES for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid?
The InChIKey is ANWSHBLHNDUMPB-UBKPWBPPSA-N. The full InChI is InChI=1S/C10H7Cl2N5O2/c11-7-4(10(18)19)1-2-5(8(7)12)16-17-6(3-13)9(14)15/h1-2,16H,(H3,14,15)(H,18,19)/b17-6+.
What are the key properties of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid?
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid has a molecular weight of 300.11 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid is sourced from PubChem (CID 172979441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).