1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone

C15H13FN2O4 — CID 110823679

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
SMILESCOc1ccc(C(=O)CNc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H13FN2O4/c1-22-15-7-6-10(8-11(15)16)14(19)9-17-12-4-2-3-5-13(12)18(20)21/h2-8,17H,9H2,1H3
InChIKeyYEVGZOOKELYDQM-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.04
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone (PubChem CID 110823679) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
PubChem CID110823679
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
SMILESCOc1ccc(C(=O)CNc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H13FN2O4/c1-22-15-7-6-10(8-11(15)16)14(19)9-17-12-4-2-3-5-13(12)18(20)21/h2-8,17H,9H2,1H3
InChIKeyYEVGZOOKELYDQM-UHFFFAOYSA-N
XLogP3.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110825779
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
2-(2,6-dichloroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823709
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
2-(4-bromoanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823677
1-(3-fluoro-4-methoxyphenyl)-2-(3-iodoanilino)ethanone
CID 110823700
[2-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082
methyl 1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667475

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone (CID 110823679) is 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone is COc1ccc(C(=O)CNc2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone?
The InChIKey is YEVGZOOKELYDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4/c1-22-15-7-6-10(8-11(15)16)14(19)9-17-12-4-2-3-5-13(12)18(20)21/h2-8,17H,9H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone has a molecular weight of 304.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone is sourced from PubChem (CID 110823679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).