3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione

C15H9ClN2O3 — CID 142659371

IUPAC3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(-c2ccc(Cl)cc2Oc2cccnc2)c(=O)c1=O
InChIInChI=1S/C15H9ClN2O3/c16-8-3-4-10(12-13(17)15(20)14(12)19)11(6-8)21-9-2-1-5-18-7-9/h1-7H,17H2
InChIKeyGSPVYDNIGNVQMO-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.37
Rot. Bonds3

About 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione

3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 142659371) has the molecular formula C15H9ClN2O3 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID142659371
Molecular FormulaC15H9ClN2O3
Molecular Weight300.70 g/mol
Exact Mass300.03
IUPAC Name3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(-c2ccc(Cl)cc2Oc2cccnc2)c(=O)c1=O
InChIInChI=1S/C15H9ClN2O3/c16-8-3-4-10(12-13(17)15(20)14(12)19)11(6-8)21-9-2-1-5-18-7-9/h1-7H,17H2
InChIKeyGSPVYDNIGNVQMO-UHFFFAOYSA-N
XLogP2.37
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione (CID 142659371) is 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione is Nc1c(-c2ccc(Cl)cc2Oc2cccnc2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is GSPVYDNIGNVQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O3/c16-8-3-4-10(12-13(17)15(20)14(12)19)11(6-8)21-9-2-1-5-18-7-9/h1-7H,17H2.
What are the key properties of 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione?
3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 300.70 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).