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

C10H11FN2O4 — CID 60790084

IUPACmethyl 2-(3-fluoro-2-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)17-2)12-8-5-3-4-7(11)9(8)13(15)16/h3-6,12H,1-2H3
InChIKeyKCVBAVOMMKHKEH-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.71
Rot. Bonds4

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

methyl 2-(3-fluoro-2-nitroanilino)propanoate (PubChem CID 60790084) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is methyl 2-(3-fluoro-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-2-nitroanilino)propanoate
PubChem CID60790084
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-(3-fluoro-2-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O4/c1-6(10(14)17-2)12-8-5-3-4-7(11)9(8)13(15)16/h3-6,12H,1-2H3
InChIKeyKCVBAVOMMKHKEH-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-hydrazinyl-2-nitroanilino)propanoate
CID 80897344
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate
CID 162524603
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514
methyl 2-(2-amino-3-chloroanilino)propanoate
CID 104834283
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
CID 80791120
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-2-nitroanilino)propanoate?
The IUPAC name of methyl 2-(3-fluoro-2-nitroanilino)propanoate (CID 60790084) is methyl 2-(3-fluoro-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 2-(3-fluoro-2-nitroanilino)propanoate?
The canonical SMILES for methyl 2-(3-fluoro-2-nitroanilino)propanoate is COC(=O)C(C)Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-fluoro-2-nitroanilino)propanoate?
The InChIKey is KCVBAVOMMKHKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-6(10(14)17-2)12-8-5-3-4-7(11)9(8)13(15)16/h3-6,12H,1-2H3.
What are the key properties of methyl 2-(3-fluoro-2-nitroanilino)propanoate?
methyl 2-(3-fluoro-2-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-2-nitroanilino)propanoate is sourced from PubChem (CID 60790084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).