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

C12H11BrN2O3 — CID 55362529

IUPAC4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccco1
InChIInChI=1S/C12H11BrN2O3/c13-9-3-4-11(12(8-9)15(16)17)14-6-5-10-2-1-7-18-10/h1-4,7-8,14H,5-6H2
InChIKeyQJOCWHXMMRFGPB-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.60
Rot. Bonds5

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

4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline (PubChem CID 55362529) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
PubChem CID55362529
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccco1
InChIInChI=1S/C12H11BrN2O3/c13-9-3-4-11(12(8-9)15(16)17)14-6-5-10-2-1-7-18-10/h1-4,7-8,14H,5-6H2
InChIKeyQJOCWHXMMRFGPB-UHFFFAOYSA-N
XLogP3.60
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.60
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-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 66112225
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
CID 61469654
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
N-[2-(furan-2-yl)ethyl]-8-nitroquinolin-5-amine
CID 60661662
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
CID 112649053

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline (CID 55362529) is 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline is O=[N+]([O-])c1cc(Br)ccc1NCCc1ccco1.
What is the InChIKey of 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
The InChIKey is QJOCWHXMMRFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c13-9-3-4-11(12(8-9)15(16)17)14-6-5-10-2-1-7-18-10/h1-4,7-8,14H,5-6H2.
What are the key properties of 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline has a molecular weight of 311.13 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 55362529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).