1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol

C13H12BrNO4 — CID 79767941

IUPAC1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol
SMILESCCC(O)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H12BrNO4/c1-2-11(16)13-6-5-12(19-13)8-3-4-9(14)10(7-8)15(17)18/h3-7,11,16H,2H2,1H3
InChIKeyYJBXOLVXHJEOQI-UHFFFAOYSA-N
MW326.15 g/mol
LogP4.06
Rot. Bonds4

About 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol

1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol (PubChem CID 79767941) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol
PubChem CID79767941
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol
SMILESCCC(O)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H12BrNO4/c1-2-11(16)13-6-5-12(19-13)8-3-4-9(14)10(7-8)15(17)18/h3-7,11,16H,2H2,1H3
InChIKeyYJBXOLVXHJEOQI-UHFFFAOYSA-N
XLogP4.06
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 54.06
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

1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine
CID 79768167
1-[5-(3-bromo-4-nitrophenyl)furan-2-yl]-N-ethylpropan-1-amine
CID 82865906
1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]propan-1-ol
CID 104668330
1-[5-(3-fluoro-4-nitrophenyl)furan-2-yl]ethanol
CID 82844602
1-[5-(3-methylphenyl)furan-2-yl]propan-1-ol
CID 62633648
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
1-bromo-4-(4-bromophenyl)-2-nitrobenzene
CID 58316117
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene
CID 57260820
(1R)-1-(4-bromo-3-nitrophenyl)-2-iodoethanol
CID 139986191
N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 82864929
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol?
The IUPAC name of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol (CID 79767941) is 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol.
What is the SMILES notation for 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol?
The canonical SMILES for 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol is CCC(O)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol?
The InChIKey is YJBXOLVXHJEOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-2-11(16)13-6-5-12(19-13)8-3-4-9(14)10(7-8)15(17)18/h3-7,11,16H,2H2,1H3.
What are the key properties of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol?
1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol has a molecular weight of 326.15 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol is sourced from PubChem (CID 79767941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).