2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid

C10H10ClFN2O5 — CID 81078775

IUPAC2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10ClFN2O5/c1-19-4-8(10(15)16)13-7-3-6(12)5(11)2-9(7)14(17)18/h2-3,8,13H,4H2,1H3,(H,15,16)
InChIKeyAKXVTWKDGCQITQ-UHFFFAOYSA-N
MW292.65 g/mol
LogP1.90
Rot. Bonds6

About 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid

2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid (PubChem CID 81078775) has the molecular formula C10H10ClFN2O5 and a molecular weight of 292.65 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
PubChem CID81078775
Molecular FormulaC10H10ClFN2O5
Molecular Weight292.65 g/mol
Exact Mass292.03
IUPAC Name2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10ClFN2O5/c1-19-4-8(10(15)16)13-7-3-6(12)5(11)2-9(7)14(17)18/h2-3,8,13H,4H2,1H3,(H,15,16)
InChIKeyAKXVTWKDGCQITQ-UHFFFAOYSA-N
XLogP1.90
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 51.90
H-Bond Donors ≤ 52
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'}

Analyze 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
CID 114089191
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
CID 106161834
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid (CID 81078775) is 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid is COCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid?
The InChIKey is AKXVTWKDGCQITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O5/c1-19-4-8(10(15)16)13-7-3-6(12)5(11)2-9(7)14(17)18/h2-3,8,13H,4H2,1H3,(H,15,16).
What are the key properties of 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid?
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid has a molecular weight of 292.65 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 81078775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).