3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

C21H12Br2Cl2N2O6 — CID 67406853

IUPAC3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H9Cl2NO5.C7H3Br2NO/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;8-5-1-4(3-10)2-6(9)7(5)11/h2-7H,1H3;1-2,11H
InChIKeyKUGXKVXBFPXLGF-UHFFFAOYSA-N
MW619.05 g/mol
LogP7.27
Rot. Bonds4

About 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (PubChem CID 67406853) has the molecular formula C21H12Br2Cl2N2O6 and a molecular weight of 619.05 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
PubChem CID67406853
Molecular FormulaC21H12Br2Cl2N2O6
Molecular Weight619.05 g/mol
Exact Mass615.84
IUPAC Name3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H9Cl2NO5.C7H3Br2NO/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;8-5-1-4(3-10)2-6(9)7(5)11/h2-7H,1H3;1-2,11H
InChIKeyKUGXKVXBFPXLGF-UHFFFAOYSA-N
XLogP7.27
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 70136447
[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 70137571
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;3,5-dibromo-4-hydroxybenzonitrile;trimethylsulfanium
CID 173262533
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173261674
methyl 5-(2,4-dichlorophenoxy)-2-methylbenzoate
CID 20648456
2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (CID 67406853) is 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.
What is the SMILES notation for 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The canonical SMILES for 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].N#Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The InChIKey is KUGXKVXBFPXLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO5.C7H3Br2NO/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;8-5-1-4(3-10)2-6(9)7(5)11/h2-7H,1H3;1-2,11H.
What are the key properties of 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate has a molecular weight of 619.05 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is sourced from PubChem (CID 67406853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).