methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate

C11H11BrN2O4 — CID 67254563

IUPACmethyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H11BrN2O4/c1-7(11(15)18-2)6-13-10-5-8(14(16)17)3-4-9(10)12/h3-6,13H,1-2H3/b7-6+
InChIKeyJYDJYYWCEVMUNB-VOTSOKGWSA-N
MW315.12 g/mol
LogP2.85
Rot. Bonds4

About methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate

methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate (PubChem CID 67254563) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
PubChem CID67254563
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Namemethyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H11BrN2O4/c1-7(11(15)18-2)6-13-10-5-8(14(16)17)3-4-9(10)12/h3-6,13H,1-2H3/b7-6+
InChIKeyJYDJYYWCEVMUNB-VOTSOKGWSA-N
XLogP2.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate 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-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide
CID 87757887
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline
CID 112743241
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
5-bromo-N-(2-bromo-5-nitrophenyl)pentanamide
CID 114014927
2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 54327972
methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67767018
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
N-(2-bromo-5-nitrophenyl)sulfamoyl chloride
CID 84760630
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
N-(2-bromo-5-nitrophenyl)-2,3-dihydroazet-4-amine
CID 69096710

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate (CID 67254563) is methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate is COC(=O)/C(C)=C/Nc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate?
The InChIKey is JYDJYYWCEVMUNB-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-7(11(15)18-2)6-13-10-5-8(14(16)17)3-4-9(10)12/h3-6,13H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate?
methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate has a molecular weight of 315.12 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate is sourced from PubChem (CID 67254563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).