3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid

C10H8BrN5O2 — CID 172931896

IUPAC3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C10H8BrN5O2/c11-6-1-5(10(17)18)2-7(3-6)15-16-8(4-12)9(13)14/h1-3,15H,(H3,13,14)(H,17,18)/b16-8+
InChIKeyWIRSMLKYDMTVHN-LZYBPNLTSA-N
MW310.11 g/mol
LogP1.37
Rot. Bonds4

About 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid

3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid (PubChem CID 172931896) has the molecular formula C10H8BrN5O2 and a molecular weight of 310.11 g/mol. Its IUPAC name is 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid
PubChem CID172931896
Molecular FormulaC10H8BrN5O2
Molecular Weight310.11 g/mol
Exact Mass308.99
IUPAC Name3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C10H8BrN5O2/c11-6-1-5(10(17)18)2-7(3-6)15-16-8(4-12)9(13)14/h1-3,15H,(H3,13,14)(H,17,18)/b16-8+
InChIKeyWIRSMLKYDMTVHN-LZYBPNLTSA-N
XLogP1.37
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 51.37
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-bromobenzoic acid
CID 172978511
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-2-amino-N-[2,4-dibromo-6-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931638
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid?
The IUPAC name of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid (CID 172931896) is 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid.
What is the SMILES notation for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid?
The canonical SMILES for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid?
The InChIKey is WIRSMLKYDMTVHN-LZYBPNLTSA-N. The full InChI is InChI=1S/C10H8BrN5O2/c11-6-1-5(10(17)18)2-7(3-6)15-16-8(4-12)9(13)14/h1-3,15H,(H3,13,14)(H,17,18)/b16-8+.
What are the key properties of 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid?
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid has a molecular weight of 310.11 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid is sourced from PubChem (CID 172931896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).