2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one

C13H10N2O2 — CID 91308486

IUPAC2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1=CC1=CCN=C1
InChIInChI=1S/C13H10N2O2/c16-13-12(7-9-5-6-14-8-9)17-11-4-2-1-3-10(11)15-13/h1-5,7-8H,6H2,(H,15,16)
InChIKeyVPDWREKRYGBSHO-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.91
Rot. Bonds1

About 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one

2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one (PubChem CID 91308486) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one
PubChem CID91308486
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1=CC1=CCN=C1
InChIInChI=1S/C13H10N2O2/c16-13-12(7-9-5-6-14-8-9)17-11-4-2-1-3-10(11)15-13/h1-5,7-8H,6H2,(H,15,16)
InChIKeyVPDWREKRYGBSHO-UHFFFAOYSA-N
XLogP1.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzothiazin-3-one
CID 23574520
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 23574516
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid
CID 25030054
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 5190398
(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
CID 28862933
(E)-N-cyclopropyl-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide
CID 25028632
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid
CID 25030051

Frequently Asked Questions

What is the IUPAC name of 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one (CID 91308486) is 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1=CC1=CCN=C1.
What is the InChIKey of 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The InChIKey is VPDWREKRYGBSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c16-13-12(7-9-5-6-14-8-9)17-11-4-2-1-3-10(11)15-13/h1-5,7-8H,6H2,(H,15,16).
What are the key properties of 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one?
2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one has a molecular weight of 226.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 91308486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).