3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone

C16H13NO4 — CID 63709388

IUPAC3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)C1CCOc2ccccc21
InChIInChI=1S/C16H13NO4/c18-16(11-4-3-5-12(10-11)17(19)20)14-8-9-21-15-7-2-1-6-13(14)15/h1-7,10,14H,8-9H2
InChIKeyOGQIDWQYKNADKY-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.34
Rot. Bonds3

About 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone

3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone (PubChem CID 63709388) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone
PubChem CID63709388
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)C1CCOc2ccccc21
InChIInChI=1S/C16H13NO4/c18-16(11-4-3-5-12(10-11)17(19)20)14-8-9-21-15-7-2-1-6-13(14)15/h1-7,10,14H,8-9H2
InChIKeyOGQIDWQYKNADKY-UHFFFAOYSA-N
XLogP3.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1,3-benzodioxol-5-yl(3,4-dihydro-2H-chromen-4-yl)methanone
CID 63709213
3,4-dihydro-2H-chromen-4-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 63708813
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
3,4-dihydro-2H-chromen-4-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 63708317
3,4-dihydro-2H-chromen-4-yl-(5-ethylfuran-2-yl)methanone
CID 63710274
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
2-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 63709217
3,4-dihydro-2H-chromen-4-yl-(2-methoxy-5-methylphenyl)methanone
CID 63709183
(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone (CID 63709388) is 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)C1CCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone?
The InChIKey is OGQIDWQYKNADKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-16(11-4-3-5-12(10-11)17(19)20)14-8-9-21-15-7-2-1-6-13(14)15/h1-7,10,14H,8-9H2.
What are the key properties of 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone?
3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone has a molecular weight of 283.28 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone is sourced from PubChem (CID 63709388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).