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

C10H11FN2O5 — CID 62004729

IUPACmethyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11FN2O5/c1-18-10(15)9(5-14)12-7-2-6(11)3-8(4-7)13(16)17/h2-4,9,12,14H,5H2,1H3
InChIKeyAWDLTHWZUYQSRS-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.68
Rot. Bonds5

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

methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate (PubChem CID 62004729) has the molecular formula C10H11FN2O5 and a molecular weight of 258.20 g/mol. Its IUPAC name is methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
PubChem CID62004729
Molecular FormulaC10H11FN2O5
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Namemethyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11FN2O5/c1-18-10(15)9(5-14)12-7-2-6(11)3-8(4-7)13(16)17/h2-4,9,12,14H,5H2,1H3
InChIKeyAWDLTHWZUYQSRS-UHFFFAOYSA-N
XLogP0.68
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)propanoate
CID 60875357
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107335451
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
4-amino-N-(3-fluoro-5-nitrophenyl)-3-methoxybutanamide
CID 107334980
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate (CID 62004729) is methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate is COC(=O)C(CO)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate?
The InChIKey is AWDLTHWZUYQSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5/c1-18-10(15)9(5-14)12-7-2-6(11)3-8(4-7)13(16)17/h2-4,9,12,14H,5H2,1H3.
What are the key properties of methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate?
methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate has a molecular weight of 258.20 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate is sourced from PubChem (CID 62004729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).