2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid

C10H6Cl2N4O2 — CID 19778578

IUPAC2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1-c1nnnc(Cl)c1Cl
InChIInChI=1S/C10H6Cl2N4O2/c11-6-8(14-16-15-9(6)12)4-2-1-3-5(7(4)13)10(17)18/h1-3H,13H2,(H,17,18)
InChIKeyGNNMVBSDCHWRMG-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.13
Rot. Bonds2

About 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid

2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid (PubChem CID 19778578) has the molecular formula C10H6Cl2N4O2 and a molecular weight of 285.09 g/mol. Its IUPAC name is 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid
PubChem CID19778578
Molecular FormulaC10H6Cl2N4O2
Molecular Weight285.09 g/mol
Exact Mass283.99
IUPAC Name2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1-c1nnnc(Cl)c1Cl
InChIInChI=1S/C10H6Cl2N4O2/c11-6-8(14-16-15-9(6)12)4-2-1-3-5(7(4)13)10(17)18/h1-3H,13H2,(H,17,18)
InChIKeyGNNMVBSDCHWRMG-UHFFFAOYSA-N
XLogP2.13
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(5,6-dichlorotriazin-4-yl)benzenesulfonic acid
CID 23446972
2-aminobenzene-1,3-dicarboxylic acid;cobalt
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2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
CID 137191407
2-amino-3-(furan-2-yl)benzoic acid
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2-(1,2,3-benzotriazin-4-yl)benzoic acid
CID 18364627
3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475
2-amino-3-[2-(2-amino-3-carbamoylphenyl)phenyl]benzamide
CID 54284404
2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid
CID 141245563
2-amino-3-(dichloromethyl)benzoic acid
CID 19064080
2-amino-3-methylbenzoic acid;azane
CID 69400013
2-chloro-3-pyridin-3-ylbenzoic acid
CID 46317024

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid?
The IUPAC name of 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid (CID 19778578) is 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid is Nc1c(C(=O)O)cccc1-c1nnnc(Cl)c1Cl.
What is the InChIKey of 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid?
The InChIKey is GNNMVBSDCHWRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O2/c11-6-8(14-16-15-9(6)12)4-2-1-3-5(7(4)13)10(17)18/h1-3H,13H2,(H,17,18).
What are the key properties of 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid?
2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid has a molecular weight of 285.09 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5,6-dichlorotriazin-4-yl)benzoic acid is sourced from PubChem (CID 19778578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).