3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione

C17H14ClN3O2 — CID 87659363

IUPAC3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione
SMILESCCN(c1ccccc1)c1c(Nc2ccnc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C17H14ClN3O2/c1-2-21(12-6-4-3-5-7-12)15-14(16(22)17(15)23)20-11-8-9-19-13(18)10-11/h3-10H,2H2,1H3,(H,19,20)
InChIKeyGPGSQWVLTNIMQY-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.23
Rot. Bonds5

About 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione

3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 87659363) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione
PubChem CID87659363
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione
SMILESCCN(c1ccccc1)c1c(Nc2ccnc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C17H14ClN3O2/c1-2-21(12-6-4-3-5-7-12)15-14(16(22)17(15)23)20-11-8-9-19-13(18)10-11/h3-10H,2H2,1H3,(H,19,20)
InChIKeyGPGSQWVLTNIMQY-UHFFFAOYSA-N
XLogP3.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione (CID 87659363) is 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione is CCN(c1ccccc1)c1c(Nc2ccnc(Cl)c2)c(=O)c1=O.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is GPGSQWVLTNIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-2-21(12-6-4-3-5-7-12)15-14(16(22)17(15)23)20-11-8-9-19-13(18)10-11/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione?
3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 327.77 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)amino]-4-(N-ethylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87659363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).