2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid

C11H11FN2O7 — CID 107260017

IUPAC2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O7/c1-21-9-3-7(6(12)2-8(9)14(19)20)13(4-10(15)16)5-11(17)18/h2-3H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyKKZVADYYGMJWQW-UHFFFAOYSA-N
MW302.21 g/mol
LogP0.72
Rot. Bonds7

About 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid

2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid (PubChem CID 107260017) has the molecular formula C11H11FN2O7 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
PubChem CID107260017
Molecular FormulaC11H11FN2O7
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O7/c1-21-9-3-7(6(12)2-8(9)14(19)20)13(4-10(15)16)5-11(17)18/h2-3H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyKKZVADYYGMJWQW-UHFFFAOYSA-N
XLogP0.72
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 50.72
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

2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
CID 107260073

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid (CID 107260017) is 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid is COc1cc(N(CC(=O)O)CC(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid?
The InChIKey is KKZVADYYGMJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O7/c1-21-9-3-7(6(12)2-8(9)14(19)20)13(4-10(15)16)5-11(17)18/h2-3H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid?
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid has a molecular weight of 302.21 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid is sourced from PubChem (CID 107260017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).