4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline

C13H9F2N3O3 — CID 54018880

IUPAC4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline
SMILESNc1ccc(C(N=O)c2ccc(F)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N3O3/c14-8-2-3-9(10(15)6-8)13(17-19)7-1-4-11(16)12(5-7)18(20)21/h1-6,13H,16H2
InChIKeyKXNKNXUDBZAVEC-UHFFFAOYSA-N
MW293.23 g/mol
LogP3.31
Rot. Bonds4

About 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline

4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline (PubChem CID 54018880) has the molecular formula C13H9F2N3O3 and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline
PubChem CID54018880
Molecular FormulaC13H9F2N3O3
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC Name4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline
SMILESNc1ccc(C(N=O)c2ccc(F)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N3O3/c14-8-2-3-9(10(15)6-8)13(17-19)7-1-4-11(16)12(5-7)18(20)21/h1-6,13H,16H2
InChIKeyKXNKNXUDBZAVEC-UHFFFAOYSA-N
XLogP3.31
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
4-(2,4-difluorophenyl)-2-nitroaniline
CID 175739959
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781463
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990112
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
CID 171262745
4-amino-3-nitrobenzenethiol
CID 11423822

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline?
The IUPAC name of 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline (CID 54018880) is 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline.
What is the SMILES notation for 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline?
The canonical SMILES for 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline is Nc1ccc(C(N=O)c2ccc(F)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline?
The InChIKey is KXNKNXUDBZAVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O3/c14-8-2-3-9(10(15)6-8)13(17-19)7-1-4-11(16)12(5-7)18(20)21/h1-6,13H,16H2.
What are the key properties of 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline?
4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline has a molecular weight of 293.23 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)-nitrosomethyl]-2-nitroaniline is sourced from PubChem (CID 54018880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).