methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate

C13H11BrN2O5 — CID 43791230

IUPACmethyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H11BrN2O5/c1-20-13(17)12-5-3-9(21-12)7-15-10-4-2-8(14)6-11(10)16(18)19/h2-6,15H,7H2,1H3
InChIKeyKLHVPXWDZAHOOZ-UHFFFAOYSA-N
MW355.14 g/mol
LogP3.35
Rot. Bonds5

About methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate

methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate (PubChem CID 43791230) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
PubChem CID43791230
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Namemethyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H11BrN2O5/c1-20-13(17)12-5-3-9(21-12)7-15-10-4-2-8(14)6-11(10)16(18)19/h2-6,15H,7H2,1H3
InChIKeyKLHVPXWDZAHOOZ-UHFFFAOYSA-N
XLogP3.35
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate (CID 43791230) is methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])o1.
What is the InChIKey of methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate?
The InChIKey is KLHVPXWDZAHOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c1-20-13(17)12-5-3-9(21-12)7-15-10-4-2-8(14)6-11(10)16(18)19/h2-6,15H,7H2,1H3.
What are the key properties of methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate?
methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate has a molecular weight of 355.14 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43791230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).