1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid

C12H12N2O6 — CID 65452394

IUPAC1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NC1(C(=O)O)CC1
InChIInChI=1S/C12H12N2O6/c15-10(13-12(4-5-12)11(16)17)7-20-9-3-1-2-8(6-9)14(18)19/h1-3,6H,4-5,7H2,(H,13,15)(H,16,17)
InChIKeyNZBCSGUXKBRAAF-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.71
Rot. Bonds6

About 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid

1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 65452394) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
PubChem CID65452394
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NC1(C(=O)O)CC1
InChIInChI=1S/C12H12N2O6/c15-10(13-12(4-5-12)11(16)17)7-20-9-3-1-2-8(6-9)14(18)19/h1-3,6H,4-5,7H2,(H,13,15)(H,16,17)
InChIKeyNZBCSGUXKBRAAF-UHFFFAOYSA-N
XLogP0.71
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.71
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'}

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Related Compounds

1-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]cyclopropane-1-carboxylic acid
CID 75445818
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119113831
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
CID 877684
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706
2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 107832577
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-(3-nitrophenoxy)acetamide
CID 83090279

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid (CID 65452394) is 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid is O=C(COc1cccc([N+](=O)[O-])c1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is NZBCSGUXKBRAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c15-10(13-12(4-5-12)11(16)17)7-20-9-3-1-2-8(6-9)14(18)19/h1-3,6H,4-5,7H2,(H,13,15)(H,16,17).
What are the key properties of 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid?
1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65452394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).