2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid

C13H13FN2O5 — CID 103296969

IUPAC2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(CC(=O)O)C2CC2)c1F
InChIInChI=1S/C13H13FN2O5/c1-7-4-9(16(20)21)5-10(12(7)14)13(19)15(6-11(17)18)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,17,18)
InChIKeyYINNPSWBZSMQMA-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.73
Rot. Bonds5

About 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid

2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid (PubChem CID 103296969) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
PubChem CID103296969
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(CC(=O)O)C2CC2)c1F
InChIInChI=1S/C13H13FN2O5/c1-7-4-9(16(20)21)5-10(12(7)14)13(19)15(6-11(17)18)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,17,18)
InChIKeyYINNPSWBZSMQMA-UHFFFAOYSA-N
XLogP1.73
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid (CID 103296969) is 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid is Cc1cc([N+](=O)[O-])cc(C(=O)N(CC(=O)O)C2CC2)c1F.
What is the InChIKey of 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
The InChIKey is YINNPSWBZSMQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-7-4-9(16(20)21)5-10(12(7)14)13(19)15(6-11(17)18)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid?
2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid has a molecular weight of 296.25 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 103296969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).