4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline

C12H11BrN2O3 — CID 79767523

IUPAC4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C12H11BrN2O3/c1-8(12-3-2-6-18-12)14-9-4-5-10(13)11(7-9)15(16)17/h2-8,14H,1H3
InChIKeyBDQWFNOHWHRGHP-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.12
Rot. Bonds4

About 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline

4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline (PubChem CID 79767523) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
PubChem CID79767523
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C12H11BrN2O3/c1-8(12-3-2-6-18-12)14-9-4-5-10(13)11(7-9)15(16)17/h2-8,14H,1H3
InChIKeyBDQWFNOHWHRGHP-UHFFFAOYSA-N
XLogP4.12
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
4-bromo-N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 82857963
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
CID 79767381
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
2-amino-4-[1-(furan-2-yl)ethylamino]benzenesulfonamide
CID 79466885

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline (CID 79767523) is 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline is CC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline?
The InChIKey is BDQWFNOHWHRGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-8(12-3-2-6-18-12)14-9-4-5-10(13)11(7-9)15(16)17/h2-8,14H,1H3.
What are the key properties of 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline?
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline has a molecular weight of 311.14 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline is sourced from PubChem (CID 79767523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).