[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate

C14H9BrClN3O5 — CID 90969115

IUPAC[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate
SMILESNN(OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrClN3O5/c15-10-4-1-8(2-5-10)13(20)18(17)24-14(21)9-3-6-11(16)12(7-9)19(22)23/h1-7H,17H2
InChIKeyLGAJLNMCFMCGBO-UHFFFAOYSA-N
MW414.60 g/mol
LogP3.10
Rot. Bonds3

About [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate

[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate (PubChem CID 90969115) has the molecular formula C14H9BrClN3O5 and a molecular weight of 414.60 g/mol. Its IUPAC name is [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate
PubChem CID90969115
Molecular FormulaC14H9BrClN3O5
Molecular Weight414.60 g/mol
Exact Mass412.94
IUPAC Name[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate
SMILESNN(OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrClN3O5/c15-10-4-1-8(2-5-10)13(20)18(17)24-14(21)9-3-6-11(16)12(7-9)19(22)23/h1-7H,17H2
InChIKeyLGAJLNMCFMCGBO-UHFFFAOYSA-N
XLogP3.10
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487
4-chloro-3-nitrobenzohydrazide
CID 3704353
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898

Frequently Asked Questions

What is the IUPAC name of [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate?
The IUPAC name of [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate (CID 90969115) is [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate is NN(OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate?
The InChIKey is LGAJLNMCFMCGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O5/c15-10-4-1-8(2-5-10)13(20)18(17)24-14(21)9-3-6-11(16)12(7-9)19(22)23/h1-7H,17H2.
What are the key properties of [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate?
[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate has a molecular weight of 414.60 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 90969115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).