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

C16H10BrN3O5 — CID 10179343

IUPAC3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc([N+](=O)[O-])cc2O)c(Nc2ccccc2Br)c1=O
InChIInChI=1S/C16H10BrN3O5/c17-9-3-1-2-4-10(9)18-13-14(16(23)15(13)22)19-11-6-5-8(20(24)25)7-12(11)21/h1-7,18-19,21H
InChIKeyDSSDIJIJASNQMM-UHFFFAOYSA-N
MW404.18 g/mol
LogP3.15
Rot. Bonds5

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

3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (PubChem CID 10179343) has the molecular formula C16H10BrN3O5 and a molecular weight of 404.18 g/mol. Its IUPAC name is 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
PubChem CID10179343
Molecular FormulaC16H10BrN3O5
Molecular Weight404.18 g/mol
Exact Mass402.98
IUPAC Name3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc([N+](=O)[O-])cc2O)c(Nc2ccccc2Br)c1=O
InChIInChI=1S/C16H10BrN3O5/c17-9-3-1-2-4-10(9)18-13-14(16(23)15(13)22)19-11-6-5-8(20(24)25)7-12(11)21/h1-7,18-19,21H
InChIKeyDSSDIJIJASNQMM-UHFFFAOYSA-N
XLogP3.15
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sb 225002
CID 3854666
3-(2-Hydroxy-4-nitrophenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 9880342
3-(2-Bromophenylamino)-4-(2-hydroxyphenylamino)cyclobut-3-ene-1,2-dione
CID 9885174
N-(2-hydroxy-4-nitrophenyl) N'-(2,4-dibromophenyl)urea
CID 22011336
3-(2-Hydroxy-6-nitrophenylamino)-4-(phenylamino)cyclobut-3-ene-1,2-dione
CID 44439685
N-(2-hydroxy-4-nitrophenyl)-N-(2-bromophenyl)urea
CID 69081487
Sb225002 hydrobromide
CID 172655071
1-(2-Bromophenyl)-3-(2-hydroxy-4-nitrophenyl)thiourea
CID 9820602
3-(2-chloroanilino)-4-(2-Hydroxy-4-nitroanilino)-3-cyclobutene-1,2-dione
CID 9946949
3,4-Bis(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 10271452
N-(2-hydroxy-4-nitrophenyl)-N'-(4-bromophenyl)urea
CID 21184636
N-(2-hydroxy-4-nitrophenyl)-N'-(3-bromophenyl)urea
CID 21184715

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione (CID 10179343) is 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc([N+](=O)[O-])cc2O)c(Nc2ccccc2Br)c1=O.
What is the InChIKey of 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is DSSDIJIJASNQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O5/c17-9-3-1-2-4-10(9)18-13-14(16(23)15(13)22)19-11-6-5-8(20(24)25)7-12(11)21/h1-7,18-19,21H.
What are the key properties of 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione?
3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 404.18 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10179343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).