N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline

C13H13BrN2O3 — CID 104757461

IUPACN-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(Br)o1
InChIInChI=1S/C13H13BrN2O3/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyOHVURAGVNZFOPZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP4.18
Rot. Bonds4

About N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline

N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline (PubChem CID 104757461) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
PubChem CID104757461
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(Br)o1
InChIInChI=1S/C13H13BrN2O3/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyOHVURAGVNZFOPZ-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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

N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757417
N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103145087
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686260
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722
4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol
CID 106953616
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline (CID 104757461) is N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The InChIKey is OHVURAGVNZFOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline has a molecular weight of 325.16 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).