7-(ethylamino)-2-oxochromene-3-carbaldehyde

C12H11NO3 — CID 89125523

IUPAC7-(ethylamino)-2-oxochromene-3-carbaldehyde
SMILESCCNc1ccc2cc(C=O)c(=O)oc2c1
InChIInChI=1S/C12H11NO3/c1-2-13-10-4-3-8-5-9(7-14)12(15)16-11(8)6-10/h3-7,13H,2H2,1H3
InChIKeyIXHRBUQXUXWSJR-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.04
Rot. Bonds3

About 7-(ethylamino)-2-oxochromene-3-carbaldehyde

7-(ethylamino)-2-oxochromene-3-carbaldehyde (PubChem CID 89125523) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 7-(ethylamino)-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name7-(ethylamino)-2-oxochromene-3-carbaldehyde
PubChem CID89125523
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name7-(ethylamino)-2-oxochromene-3-carbaldehyde
SMILESCCNc1ccc2cc(C=O)c(=O)oc2c1
InChIInChI=1S/C12H11NO3/c1-2-13-10-4-3-8-5-9(7-14)12(15)16-11(8)6-10/h3-7,13H,2H2,1H3
InChIKeyIXHRBUQXUXWSJR-UHFFFAOYSA-N
XLogP2.04
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(ethylamino)-2-oxochromene-3-carbaldehyde?
The IUPAC name of 7-(ethylamino)-2-oxochromene-3-carbaldehyde (CID 89125523) is 7-(ethylamino)-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 7-(ethylamino)-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 7-(ethylamino)-2-oxochromene-3-carbaldehyde is CCNc1ccc2cc(C=O)c(=O)oc2c1.
What is the InChIKey of 7-(ethylamino)-2-oxochromene-3-carbaldehyde?
The InChIKey is IXHRBUQXUXWSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-13-10-4-3-8-5-9(7-14)12(15)16-11(8)6-10/h3-7,13H,2H2,1H3.
What are the key properties of 7-(ethylamino)-2-oxochromene-3-carbaldehyde?
7-(ethylamino)-2-oxochromene-3-carbaldehyde has a molecular weight of 217.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylamino)-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 89125523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).