7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one

C19H18N2O5 — CID 19090615

IUPAC7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one
SMILESCCN(c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1)C(C)O
InChIInChI=1S/C19H18N2O5/c1-3-20(12(2)22)16-9-6-14-10-17(19(23)26-18(14)11-16)13-4-7-15(8-5-13)21(24)25/h4-12,22H,3H2,1-2H3
InChIKeyJOQWXILAJYPSBA-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.53
Rot. Bonds5

About 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one

7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one (PubChem CID 19090615) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one
PubChem CID19090615
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one
SMILESCCN(c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1)C(C)O
InChIInChI=1S/C19H18N2O5/c1-3-20(12(2)22)16-9-6-14-10-17(19(23)26-18(14)11-16)13-4-7-15(8-5-13)21(24)25/h4-12,22H,3H2,1-2H3
InChIKeyJOQWXILAJYPSBA-UHFFFAOYSA-N
XLogP3.53
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one?
The IUPAC name of 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one (CID 19090615) is 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one.
What is the SMILES notation for 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one?
The canonical SMILES for 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one is CCN(c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1)C(C)O.
What is the InChIKey of 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one?
The InChIKey is JOQWXILAJYPSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-3-20(12(2)22)16-9-6-14-10-17(19(23)26-18(14)11-16)13-4-7-15(8-5-13)21(24)25/h4-12,22H,3H2,1-2H3.
What are the key properties of 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one?
7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one has a molecular weight of 354.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one is sourced from PubChem (CID 19090615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).