4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline

C15H15BrN2O3 — CID 79753613

IUPAC4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
SMILESCC1CC1c1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H15BrN2O3/c1-9-6-12(9)15-5-3-11(21-15)8-17-10-2-4-13(16)14(7-10)18(19)20/h2-5,7,9,12,17H,6,8H2,1H3
InChIKeyZKAVHPOYWYYTQE-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.69
Rot. Bonds5

About 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline

4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline (PubChem CID 79753613) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
PubChem CID79753613
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
SMILESCC1CC1c1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H15BrN2O3/c1-9-6-12(9)15-5-3-11(21-15)8-17-10-2-4-13(16)14(7-10)18(19)20/h2-5,7,9,12,17H,6,8H2,1H3
InChIKeyZKAVHPOYWYYTQE-UHFFFAOYSA-N
XLogP4.69
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.69
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

3-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 43194576
4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline
CID 43718665
2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 43719623
3,4-dichloro-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 43107978
N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193593
3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]phenol
CID 43206950
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3H-benzimidazol-5-amine
CID 43746416
4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
CID 43195287
methyl 4-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzoate
CID 43321572
[3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]phenyl]methanol
CID 43715050
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline (CID 79753613) is 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline is CC1CC1c1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
The InChIKey is ZKAVHPOYWYYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-9-6-12(9)15-5-3-11(21-15)8-17-10-2-4-13(16)14(7-10)18(19)20/h2-5,7,9,12,17H,6,8H2,1H3.
What are the key properties of 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline?
4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline is sourced from PubChem (CID 79753613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).