3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione

C16H11BrN2O2 — CID 46845357

IUPAC3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccccc2)c(Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C16H11BrN2O2/c17-10-6-8-12(9-7-10)19-14-13(15(20)16(14)21)18-11-4-2-1-3-5-11/h1-9,18-19H
InChIKeyOKGVOVFANSVFKS-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.53
Rot. Bonds4

About 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione

3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione (PubChem CID 46845357) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione
PubChem CID46845357
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccccc2)c(Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C16H11BrN2O2/c17-10-6-8-12(9-7-10)19-14-13(15(20)16(14)21)18-11-4-2-1-3-5-11/h1-9,18-19H
InChIKeyOKGVOVFANSVFKS-UHFFFAOYSA-N
XLogP3.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione (CID 46845357) is 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccccc2)c(Nc2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is OKGVOVFANSVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-10-6-8-12(9-7-10)19-14-13(15(20)16(14)21)18-11-4-2-1-3-5-11/h1-9,18-19H.
What are the key properties of 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione?
3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 343.18 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 46845357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).