(7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde

C12H9NO3 — CID 145414407

IUPAC(7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde
SMILESC=C/C=c1\c(=C)oc(=O)c2cc(C=O)[nH]c12
InChIInChI=1S/C12H9NO3/c1-3-4-9-7(2)16-12(15)10-5-8(6-14)13-11(9)10/h3-6,13H,1-2H2/b9-4+
InChIKeyBDRXRUDTJWMXIZ-RUDMXATFSA-N
MW215.21 g/mol
LogP0.31
Rot. Bonds2

About (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde

(7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde (PubChem CID 145414407) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde
PubChem CID145414407
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name(7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde
SMILESC=C/C=c1\c(=C)oc(=O)c2cc(C=O)[nH]c12
InChIInChI=1S/C12H9NO3/c1-3-4-9-7(2)16-12(15)10-5-8(6-14)13-11(9)10/h3-6,13H,1-2H2/b9-4+
InChIKeyBDRXRUDTJWMXIZ-RUDMXATFSA-N
XLogP0.31
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde?
The IUPAC name of (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde (CID 145414407) is (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde.
What is the SMILES notation for (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde?
The canonical SMILES for (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde is C=C/C=c1\c(=C)oc(=O)c2cc(C=O)[nH]c12.
What is the InChIKey of (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde?
The InChIKey is BDRXRUDTJWMXIZ-RUDMXATFSA-N. The full InChI is InChI=1S/C12H9NO3/c1-3-4-9-7(2)16-12(15)10-5-8(6-14)13-11(9)10/h3-6,13H,1-2H2/b9-4+.
What are the key properties of (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde?
(7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde has a molecular weight of 215.21 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-6-methylidene-4-oxo-7-prop-2-enylidene-1H-pyrano[4,3-b]pyrrole-2-carbaldehyde is sourced from PubChem (CID 145414407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).