3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione

C16H9BrClNO3 — CID 142659283

IUPAC3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione
SMILESNc1c(-c2ccc(Cl)cc2Oc2cccc(Br)c2)c(=O)c1=O
InChIInChI=1S/C16H9BrClNO3/c17-8-2-1-3-10(6-8)22-12-7-9(18)4-5-11(12)13-14(19)16(21)15(13)20/h1-7H,19H2
InChIKeyXRTFBNQALOUQEL-UHFFFAOYSA-N
MW378.61 g/mol
LogP3.74
Rot. Bonds3

About 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione

3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione (PubChem CID 142659283) has the molecular formula C16H9BrClNO3 and a molecular weight of 378.61 g/mol. Its IUPAC name is 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione
PubChem CID142659283
Molecular FormulaC16H9BrClNO3
Molecular Weight378.61 g/mol
Exact Mass376.95
IUPAC Name3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione
SMILESNc1c(-c2ccc(Cl)cc2Oc2cccc(Br)c2)c(=O)c1=O
InChIInChI=1S/C16H9BrClNO3/c17-8-2-1-3-10(6-8)22-12-7-9(18)4-5-11(12)13-14(19)16(21)15(13)20/h1-7H,19H2
InChIKeyXRTFBNQALOUQEL-UHFFFAOYSA-N
XLogP3.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-chloro-2-pyridin-3-yloxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659371
3-amino-4-(2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659308
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
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CID 63599508
[2-(3-bromophenoxy)phenyl]methanamine
CID 28966197
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
5-chloro-2-(3-iodophenoxy)aniline
CID 43144795
4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328481
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanamine
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2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid
CID 45418932

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione (CID 142659283) is 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione is Nc1c(-c2ccc(Cl)cc2Oc2cccc(Br)c2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione?
The InChIKey is XRTFBNQALOUQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClNO3/c17-8-2-1-3-10(6-8)22-12-7-9(18)4-5-11(12)13-14(19)16(21)15(13)20/h1-7H,19H2.
What are the key properties of 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione?
3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione has a molecular weight of 378.61 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3-bromophenoxy)-4-chlorophenyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).