1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one

C14H13FN2O3 — CID 115981037

IUPAC1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13FN2O3/c1-2-14(18)11-3-4-16(9-11)8-10-5-12(15)7-13(6-10)17(19)20/h3-7,9H,2,8H2,1H3
InChIKeyCTRODGGILFZNLG-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.18
Rot. Bonds5

About 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one

1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 115981037) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID115981037
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13FN2O3/c1-2-14(18)11-3-4-16(9-11)8-10-5-12(15)7-13(6-10)17(19)20/h3-7,9H,2,8H2,1H3
InChIKeyCTRODGGILFZNLG-UHFFFAOYSA-N
XLogP3.18
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
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-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334455
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
CID 79106547
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 112648647
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
CID 112649130

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one (CID 115981037) is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is CTRODGGILFZNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-2-14(18)11-3-4-16(9-11)8-10-5-12(15)7-13(6-10)17(19)20/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 276.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 115981037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).