1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid

C16H9Cl2N3O2 — CID 91937655

IUPAC1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid
SMILES[C-]#[N+]c1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H9Cl2N3O2/c1-19-15-10-6-5-9(16(22)23)7-14(10)21(20-15)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,(H,22,23)
InChIKeyDGYWLQBULWRKEK-UHFFFAOYSA-N
MW346.17 g/mol
LogP4.64
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid

1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid (PubChem CID 91937655) has the molecular formula C16H9Cl2N3O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid
PubChem CID91937655
Molecular FormulaC16H9Cl2N3O2
Molecular Weight346.17 g/mol
Exact Mass345.01
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid
SMILES[C-]#[N+]c1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H9Cl2N3O2/c1-19-15-10-6-5-9(16(22)23)7-14(10)21(20-15)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,(H,22,23)
InChIKeyDGYWLQBULWRKEK-UHFFFAOYSA-N
XLogP4.64
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Lonidamine
CID 39562
1-((4-Chlorophenyl)methyl)-1H-indazole-3-carboxylic acid
CID 100493
4-[1-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
4-[1-(2,6-Dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid
CID 134140572
4-[1-[(2,6-Dichlorophenyl)methyl]indazol-3-yl]benzoic acid
CID 155532208
H2-Gamendazole
CID 44176633
3-[1-(2,6-dichlorobenzyl)-3-methyl-1H-indazole-6-yl]propionic acid
CID 57523219
2-[1-(2,6-dichlorobenzyl)-3-methyl-1H-indazole-6-yl]acetic acid
CID 60152151
1-[(2,3-Dichlorophenyl)methyl]-3-methylindazole-6-carboxylic acid
CID 68183788
4-[1-[(2,6-Dichlorophenyl)methyl]-3-methylindazol-6-yl]butanoic acid
CID 68183800
3-Chloro-1-[(2,6-dimethylphenyl)methyl]indazole-6-carboxylic acid
CID 68183810
1-[(2,6-Dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 68184004

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid (CID 91937655) is 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid is [C-]#[N+]c1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid?
The InChIKey is DGYWLQBULWRKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O2/c1-19-15-10-6-5-9(16(22)23)7-14(10)21(20-15)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,(H,22,23).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid?
1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid has a molecular weight of 346.17 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3-isocyanoindazole-6-carboxylic acid is sourced from PubChem (CID 91937655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).