methyl 2-(3-fluoro-5-nitroanilino)propanoate

C10H11FN2O4 — CID 60875357

IUPACmethyl 2-(3-fluoro-5-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)17-2)12-8-3-7(11)4-9(5-8)13(15)16/h3-6,12H,1-2H3
InChIKeyDSCOCBOYTYGJCK-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-(3-fluoro-5-nitroanilino)propanoate

methyl 2-(3-fluoro-5-nitroanilino)propanoate (PubChem CID 60875357) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is methyl 2-(3-fluoro-5-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-5-nitroanilino)propanoate
PubChem CID60875357
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-(3-fluoro-5-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)17-2)12-8-3-7(11)4-9(5-8)13(15)16/h3-6,12H,1-2H3
InChIKeyDSCOCBOYTYGJCK-UHFFFAOYSA-N
XLogP1.71
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.71
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

methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
CID 62004729
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-5-nitroanilino)propanoate?
The IUPAC name of methyl 2-(3-fluoro-5-nitroanilino)propanoate (CID 60875357) is methyl 2-(3-fluoro-5-nitroanilino)propanoate.
What is the SMILES notation for methyl 2-(3-fluoro-5-nitroanilino)propanoate?
The canonical SMILES for methyl 2-(3-fluoro-5-nitroanilino)propanoate is COC(=O)C(C)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-fluoro-5-nitroanilino)propanoate?
The InChIKey is DSCOCBOYTYGJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-6(10(14)17-2)12-8-3-7(11)4-9(5-8)13(15)16/h3-6,12H,1-2H3.
What are the key properties of methyl 2-(3-fluoro-5-nitroanilino)propanoate?
methyl 2-(3-fluoro-5-nitroanilino)propanoate has a molecular weight of 242.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-5-nitroanilino)propanoate is sourced from PubChem (CID 60875357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).