5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid

C13H11BrN2O5 — CID 65341989

IUPAC5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cc(Br)ccc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11BrN2O5/c1-7-10(13(17)18)5-9(21-7)6-15-11-4-8(14)2-3-12(11)16(19)20/h2-5,15H,6H2,1H3,(H,17,18)
InChIKeyBPWIFQRCUAATAI-UHFFFAOYSA-N
MW355.14 g/mol
LogP3.57
Rot. Bonds5

About 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid

5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 65341989) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID65341989
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cc(Br)ccc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11BrN2O5/c1-7-10(13(17)18)5-9(21-7)6-15-11-4-8(14)2-3-12(11)16(19)20/h2-5,15H,6H2,1H3,(H,17,18)
InChIKeyBPWIFQRCUAATAI-UHFFFAOYSA-N
XLogP3.57
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
CID 115981027
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107797435
N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
CID 112557580
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114367941
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
CID 65341784
2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119221736

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 65341989) is 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2cc(Br)ccc2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is BPWIFQRCUAATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c1-7-10(13(17)18)5-9(21-7)6-15-11-4-8(14)2-3-12(11)16(19)20/h2-5,15H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 355.14 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 65341989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).