3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid

C13H14N2O2 — CID 178138232

IUPAC3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid
SMILESN/C=C(\C=N\C1CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N2O2/c14-7-11(8-15-12-4-5-12)9-2-1-3-10(6-9)13(16)17/h1-3,6-8,12H,4-5,14H2,(H,16,17)/b11-7+,15-8+
InChIKeyDESIMEGCFIFMIY-YQQAFNMCSA-N
MW230.27 g/mol
LogP1.92
Rot. Bonds4

About 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid

3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid (PubChem CID 178138232) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid
PubChem CID178138232
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid
SMILESN/C=C(\C=N\C1CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N2O2/c14-7-11(8-15-12-4-5-12)9-2-1-3-10(6-9)13(16)17/h1-3,6-8,12H,4-5,14H2,(H,16,17)/b11-7+,15-8+
InChIKeyDESIMEGCFIFMIY-YQQAFNMCSA-N
XLogP1.92
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid?
The IUPAC name of 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid (CID 178138232) is 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid.
What is the SMILES notation for 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid?
The canonical SMILES for 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid is N/C=C(\C=N\C1CC1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid?
The InChIKey is DESIMEGCFIFMIY-YQQAFNMCSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-7-11(8-15-12-4-5-12)9-2-1-3-10(6-9)13(16)17/h1-3,6-8,12H,4-5,14H2,(H,16,17)/b11-7+,15-8+.
What are the key properties of 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid?
3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid is sourced from PubChem (CID 178138232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).