ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate

C18H16N2O6 — CID 2837573

IUPACethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(10-3-5-11(6-4-10)20(23)24)13-8-7-12(21)9-14(13)26-17(16)19/h3-9,15,21H,2,19H2,1H3
InChIKeyPHTAMBMUQWHXLX-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate

ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate (PubChem CID 2837573) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate
PubChem CID2837573
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Nameethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(10-3-5-11(6-4-10)20(23)24)13-8-7-12(21)9-14(13)26-17(16)19/h3-9,15,21H,2,19H2,1H3
InChIKeyPHTAMBMUQWHXLX-UHFFFAOYSA-N
XLogP2.56
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate (CID 2837573) is ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate?
The InChIKey is PHTAMBMUQWHXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(10-3-5-11(6-4-10)20(23)24)13-8-7-12(21)9-14(13)26-17(16)19/h3-9,15,21H,2,19H2,1H3.
What are the key properties of ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate?
ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 2837573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).