3-nitro-4-(2-phenylethylamino)chromen-2-one

C17H14N2O4 — CID 2831629

IUPAC3-nitro-4-(2-phenylethylamino)chromen-2-one
SMILESO=c1oc2ccccc2c(NCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)23-17)18-11-10-12-6-2-1-3-7-12/h1-9,18H,10-11H2
InChIKeyPGUHWPAFPIEHBE-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.36
Rot. Bonds5

About 3-nitro-4-(2-phenylethylamino)chromen-2-one

3-nitro-4-(2-phenylethylamino)chromen-2-one (PubChem CID 2831629) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-nitro-4-(2-phenylethylamino)chromen-2-one.

Molecular Properties

Compound Name3-nitro-4-(2-phenylethylamino)chromen-2-one
PubChem CID2831629
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-nitro-4-(2-phenylethylamino)chromen-2-one
SMILESO=c1oc2ccccc2c(NCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)23-17)18-11-10-12-6-2-1-3-7-12/h1-9,18H,10-11H2
InChIKeyPGUHWPAFPIEHBE-UHFFFAOYSA-N
XLogP3.36
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-3-nitro-2H-1-benzopyran-2-one
CID 38044
Coumarin, 4-morpholino-3-nitro-
CID 39688
Coumarin, 3-amino-4-methylamino-
CID 42997
4-(4-Fluoroanilino)-3-nitrochromen-2-one
CID 1420890
4-(benzylamino)-2H-chromen-2-one
CID 825502
3-{[(2-Hydroxyphenyl)methyl]amino}-2H-chromen-2-one
CID 4122242
4-Benzylamino-3-nitrocoumarin
CID 39684
Coumarin, 3-nitro-4-(1-pyrrolidinyl)-
CID 42025
Coumarin, 4-anilino-3-nitro-
CID 39685
Coumarin, 4-diethylamino-3-nitro-
CID 39686
3-Amino-4-benzylaminocoumarin
CID 42999
Coumarin, 3-amino-4-(4-methyl-1-piperazinyl)-
CID 43003

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-phenylethylamino)chromen-2-one?
The IUPAC name of 3-nitro-4-(2-phenylethylamino)chromen-2-one (CID 2831629) is 3-nitro-4-(2-phenylethylamino)chromen-2-one.
What is the SMILES notation for 3-nitro-4-(2-phenylethylamino)chromen-2-one?
The canonical SMILES for 3-nitro-4-(2-phenylethylamino)chromen-2-one is O=c1oc2ccccc2c(NCCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(2-phenylethylamino)chromen-2-one?
The InChIKey is PGUHWPAFPIEHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)23-17)18-11-10-12-6-2-1-3-7-12/h1-9,18H,10-11H2.
What are the key properties of 3-nitro-4-(2-phenylethylamino)chromen-2-one?
3-nitro-4-(2-phenylethylamino)chromen-2-one has a molecular weight of 310.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-phenylethylamino)chromen-2-one is sourced from PubChem (CID 2831629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).