2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C14H14FN3O3 — CID 62037696

IUPAC2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccccc1F
InChIInChI=1S/C14H14FN3O3/c1-17(8-10-4-2-3-5-12(10)15)9-14(19)13-6-11(7-16-13)18(20)21/h2-7,16H,8-9H2,1H3
InChIKeyWKRDNZRCRHNKRK-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.38
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 62037696) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID62037696
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccccc1F
InChIInChI=1S/C14H14FN3O3/c1-17(8-10-4-2-3-5-12(10)15)9-14(19)13-6-11(7-16-13)18(20)21/h2-7,16H,8-9H2,1H3
InChIKeyWKRDNZRCRHNKRK-UHFFFAOYSA-N
XLogP2.38
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.38
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

2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62052394
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
2-[(3-chlorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62053234
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62050506
1-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 60650512
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
CID 62036470
1-(2,5-dichlorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 62037111
2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794170
4-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]benzonitrile
CID 62035950

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 62037696) is 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is WKRDNZRCRHNKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-17(8-10-4-2-3-5-12(10)15)9-14(19)13-6-11(7-16-13)18(20)21/h2-7,16H,8-9H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 291.28 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 62037696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).