2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid

C11H11FN2O4 — CID 55067678

IUPAC2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
SMILESO=C(O)CN(c1cc(F)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C11H11FN2O4/c12-7-1-4-9(14(17)18)10(5-7)13(6-11(15)16)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16)
InChIKeyIBYJQIWSTNUPOB-UHFFFAOYSA-N
MW254.22 g/mol
LogP1.79
Rot. Bonds5

About 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid

2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid (PubChem CID 55067678) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
PubChem CID55067678
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
SMILESO=C(O)CN(c1cc(F)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C11H11FN2O4/c12-7-1-4-9(14(17)18)10(5-7)13(6-11(15)16)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16)
InChIKeyIBYJQIWSTNUPOB-UHFFFAOYSA-N
XLogP1.79
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
2-(N-cyclopentyl-4-iodo-2-nitroanilino)acetic acid
CID 66065842
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
CID 62375711
N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-2-nitrobenzamide
CID 63103856
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
CID 82784726
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 122067083
2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
CID 79268382

Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid?
The IUPAC name of 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid (CID 55067678) is 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid is O=C(O)CN(c1cc(F)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid?
The InChIKey is IBYJQIWSTNUPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-7-1-4-9(14(17)18)10(5-7)13(6-11(15)16)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16).
What are the key properties of 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid?
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid has a molecular weight of 254.22 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid is sourced from PubChem (CID 55067678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).