bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)

C32H30Br2Cl6N6O8 — CID 173367898

IUPACbis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)
SMILESCON(C)C(=O)Nc1ccc(Br)c(Cl)c1.CON(C)C(=O)Nc1ccc(Br)c(Cl)c1.Nc1cc(Cl)cc(C(=O)O)c1Cl.Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/2C9H10BrClN2O2.2C7H5Cl2NO2/c2*1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6;2*8-3-1-4(7(11)12)6(9)5(10)2-3/h2*3-5H,1-2H3,(H,12,14);2*1-2H,10H2,(H,11,12)
InChIKeyLBZQDLDEBIIBHZ-UHFFFAOYSA-N
MW999.15 g/mol
LogP10.80
Rot. Bonds6

About bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)

bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea) (PubChem CID 173367898) has the molecular formula C32H30Br2Cl6N6O8 and a molecular weight of 999.15 g/mol. Its IUPAC name is bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea).

Molecular Properties

Compound Namebis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)
PubChem CID173367898
Molecular FormulaC32H30Br2Cl6N6O8
Molecular Weight999.15 g/mol
Exact Mass993.86
IUPAC Namebis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)
SMILESCON(C)C(=O)Nc1ccc(Br)c(Cl)c1.CON(C)C(=O)Nc1ccc(Br)c(Cl)c1.Nc1cc(Cl)cc(C(=O)O)c1Cl.Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/2C9H10BrClN2O2.2C7H5Cl2NO2/c2*1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6;2*8-3-1-4(7(11)12)6(9)5(10)2-3/h2*3-5H,1-2H3,(H,12,14);2*1-2H,10H2,(H,11,12)
InChIKeyLBZQDLDEBIIBHZ-UHFFFAOYSA-N
XLogP10.80
TPSA209.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.15
LogP ≤ 510.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid
CID 23168481
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
CID 173361300
3-amino-N-(4-bromo-3-chlorophenyl)-4-methoxybenzamide
CID 107618351
N-(4-bromo-3-chlorophenyl)-5-chloro-2-fluorobenzamide
CID 107619744
N-[[2-chloro-4-[[methoxy(methyl)carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 134111017
5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
CID 107618551
ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
CID 134123354
3-amino-N-(4-bromo-3-chlorophenyl)-2-hydroxybenzamide
CID 107618385
N-(4-bromo-3-chlorophenyl)-2-hydrazinyl-2-oxoacetamide
CID 107615247
3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
CID 79154275
2,4-dibromo-N-(4-bromo-3-chlorophenyl)benzamide
CID 114018393

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)?
The IUPAC name of bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea) (CID 173367898) is bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea).
What is the SMILES notation for bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)?
The canonical SMILES for bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea) is CON(C)C(=O)Nc1ccc(Br)c(Cl)c1.CON(C)C(=O)Nc1ccc(Br)c(Cl)c1.Nc1cc(Cl)cc(C(=O)O)c1Cl.Nc1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)?
The InChIKey is LBZQDLDEBIIBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10BrClN2O2.2C7H5Cl2NO2/c2*1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6;2*8-3-1-4(7(11)12)6(9)5(10)2-3/h2*3-5H,1-2H3,(H,12,14);2*1-2H,10H2,(H,11,12).
What are the key properties of bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea)?
bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea) has a molecular weight of 999.15 g/mol, XLogP of 10.80, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-2,5-dichlorobenzoic acid);bis(3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea) is sourced from PubChem (CID 173367898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).