2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid

C12H15NO3 — CID 103255293

IUPAC2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNC1CC=CCC1
InChIInChI=1S/C12H15NO3/c14-12(15)10-6-7-16-11(10)8-13-9-4-2-1-3-5-9/h1-2,6-7,9,13H,3-5,8H2,(H,14,15)
InChIKeyFPIMUPOMLDLDHE-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.18
Rot. Bonds4

About 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid

2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 103255293) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid
PubChem CID103255293
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNC1CC=CCC1
InChIInChI=1S/C12H15NO3/c14-12(15)10-6-7-16-11(10)8-13-9-4-2-1-3-5-9/h1-2,6-7,9,13H,3-5,8H2,(H,14,15)
InChIKeyFPIMUPOMLDLDHE-UHFFFAOYSA-N
XLogP2.18
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid (CID 103255293) is 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNC1CC=CCC1.
What is the InChIKey of 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is FPIMUPOMLDLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(15)10-6-7-16-11(10)8-13-9-4-2-1-3-5-9/h1-2,6-7,9,13H,3-5,8H2,(H,14,15).
What are the key properties of 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid?
2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohex-3-en-1-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103255293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).