N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline

C13H13BrN2O3 — CID 104652507

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O3/c1-8-3-4-10(11(7-8)16(17)18)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3
InChIKeyMQBVSNFRQAULKO-UHFFFAOYSA-N
MW325.16 g/mol
LogP4.43
Rot. Bonds4

About N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline

N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline (PubChem CID 104652507) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline
PubChem CID104652507
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O3/c1-8-3-4-10(11(7-8)16(17)18)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3
InChIKeyMQBVSNFRQAULKO-UHFFFAOYSA-N
XLogP4.43
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 54.43
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-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-dimethylaniline
CID 113437433
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-4-methyl-2-nitroaniline
CID 133346825
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline (CID 104652507) is N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline is Cc1ccc(NC(C)c2ccc(Br)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline?
The InChIKey is MQBVSNFRQAULKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8-3-4-10(11(7-8)16(17)18)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline?
N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline has a molecular weight of 325.16 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 104652507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).