5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol

C13H16N2O — CID 135413039

IUPAC5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1C(C)C
InChIInChI=1S/C13H16N2O/c1-9(2)15-8-11(16)12(13(15)14)10-6-4-3-5-7-10/h3-7,9,14,16H,8H2,1-2H3/b14-13-
InChIKeyNHKGSPVYWIHKSK-YPKPFQOOSA-N
MW216.28 g/mol
LogP2.66
Rot. Bonds2

About 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol

5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol (PubChem CID 135413039) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol
PubChem CID135413039
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1C(C)C
InChIInChI=1S/C13H16N2O/c1-9(2)15-8-11(16)12(13(15)14)10-6-4-3-5-7-10/h3-7,9,14,16H,8H2,1-2H3/b14-13-
InChIKeyNHKGSPVYWIHKSK-YPKPFQOOSA-N
XLogP2.66
TPSA47.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol (CID 135413039) is 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol is [H]/N=C1/C(c2ccccc2)=C(O)CN1C(C)C.
What is the InChIKey of 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol?
The InChIKey is NHKGSPVYWIHKSK-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)15-8-11(16)12(13(15)14)10-6-4-3-5-7-10/h3-7,9,14,16H,8H2,1-2H3/b14-13-.
What are the key properties of 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol?
5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol has a molecular weight of 216.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-phenyl-1-propan-2-yl-2H-pyrrol-3-ol is sourced from PubChem (CID 135413039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).