2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde

C19H11NO6 — CID 135391633

IUPAC2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde
SMILESC#CCOc1ccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc2c1C=O
InChIInChI=1S/C19H11NO6/c1-2-9-25-17-8-7-14-16(22)10-18(26-19(14)15(17)11-21)12-3-5-13(6-4-12)20(23)24/h1,3-8,10-11H,9H2
InChIKeyXVTXKVGTXXGMMK-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.19
Rot. Bonds5

About 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde

2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde (PubChem CID 135391633) has the molecular formula C19H11NO6 and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde
PubChem CID135391633
Molecular FormulaC19H11NO6
Molecular Weight349.30 g/mol
Exact Mass349.06
IUPAC Name2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde
SMILESC#CCOc1ccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc2c1C=O
InChIInChI=1S/C19H11NO6/c1-2-9-25-17-8-7-14-16(22)10-18(26-19(14)15(17)11-21)12-3-5-13(6-4-12)20(23)24/h1,3-8,10-11H,9H2
InChIKeyXVTXKVGTXXGMMK-UHFFFAOYSA-N
XLogP3.19
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde?
The IUPAC name of 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde (CID 135391633) is 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde.
What is the SMILES notation for 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde?
The canonical SMILES for 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde is C#CCOc1ccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc2c1C=O.
What is the InChIKey of 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde?
The InChIKey is XVTXKVGTXXGMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO6/c1-2-9-25-17-8-7-14-16(22)10-18(26-19(14)15(17)11-21)12-3-5-13(6-4-12)20(23)24/h1,3-8,10-11H,9H2.
What are the key properties of 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde?
2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde has a molecular weight of 349.30 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-oxo-7-prop-2-ynoxychromene-8-carbaldehyde is sourced from PubChem (CID 135391633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).