(3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one

C14H11NO2 — CID 127051349

IUPAC(3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C/c2ccc[nH]2)COc2ccccc21
InChIInChI=1S/C14H11NO2/c16-14-10(8-11-4-3-7-15-11)9-17-13-6-2-1-5-12(13)14/h1-8,15H,9H2/b10-8+
InChIKeySXGJWOCTCYRTNM-CSKARUKUSA-N
MW225.25 g/mol
LogP2.67
Rot. Bonds1

About (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one

(3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one (PubChem CID 127051349) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one
PubChem CID127051349
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name(3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C/c2ccc[nH]2)COc2ccccc21
InChIInChI=1S/C14H11NO2/c16-14-10(8-11-4-3-7-15-11)9-17-13-6-2-1-5-12(13)14/h1-8,15H,9H2/b10-8+
InChIKeySXGJWOCTCYRTNM-CSKARUKUSA-N
XLogP2.67
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
The IUPAC name of (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one (CID 127051349) is (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one is O=C1/C(=C/c2ccc[nH]2)COc2ccccc21.
What is the InChIKey of (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
The InChIKey is SXGJWOCTCYRTNM-CSKARUKUSA-N. The full InChI is InChI=1S/C14H11NO2/c16-14-10(8-11-4-3-7-15-11)9-17-13-6-2-1-5-12(13)14/h1-8,15H,9H2/b10-8+.
What are the key properties of (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
(3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one has a molecular weight of 225.25 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one is sourced from PubChem (CID 127051349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).