3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C16H12ClN3O2 — CID 25206387

IUPAC3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C16H12ClN3O2/c17-11-3-1-10(2-4-11)9-19-13-14(16(22)15(13)21)20-12-5-7-18-8-6-12/h1-8,19H,9H2,(H,18,20)
InChIKeyLCKDESRGCHSHHO-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.69
Rot. Bonds5

About 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25206387) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25206387
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C16H12ClN3O2/c17-11-3-1-10(2-4-11)9-19-13-14(16(22)15(13)21)20-12-5-7-18-8-6-12/h1-8,19H,9H2,(H,18,20)
InChIKeyLCKDESRGCHSHHO-UHFFFAOYSA-N
XLogP2.69
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 15295578
CID 15295578
CID 903240
CID 903240
CID 15696722
CID 15696722
CID 25206064
CID 25206064
CID 689742
CID 689742
CID 5351244
CID 5351244
CID 844949
CID 844949
CID 875821
CID 875821
CID 898452
CID 898452
CID 898897
CID 898897
CID 2178443
CID 2178443
CID 2250188
CID 2250188

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25206387) is 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LCKDESRGCHSHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-11-3-1-10(2-4-11)9-19-13-14(16(22)15(13)21)20-12-5-7-18-8-6-12/h1-8,19H,9H2,(H,18,20).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 313.74 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25206387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).