3-(nitromethyl)-3,4-dihydrochromen-2-one

C10H9NO4 — CID 101202113

IUPAC3-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2CC1C[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c12-10-8(6-11(13)14)5-7-3-1-2-4-9(7)15-10/h1-4,8H,5-6H2
InChIKeySJRBYCOULNASJG-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.04
Rot. Bonds2

About 3-(nitromethyl)-3,4-dihydrochromen-2-one

3-(nitromethyl)-3,4-dihydrochromen-2-one (PubChem CID 101202113) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(nitromethyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(nitromethyl)-3,4-dihydrochromen-2-one
PubChem CID101202113
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2CC1C[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c12-10-8(6-11(13)14)5-7-3-1-2-4-9(7)15-10/h1-4,8H,5-6H2
InChIKeySJRBYCOULNASJG-UHFFFAOYSA-N
XLogP1.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.04
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(methoxymethyl)-3,4-dihydrochromen-2-one
CID 14941867
3-acetyl-3,4-dihydrochromen-2-one
CID 15418519
3-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 69198622
(3S)-3-benzyl-6-fluoro-3,4-dihydrochromen-2-one
CID 132519141
3-(nitromethyl)-2,3-dihydro-1H-inden-1-ol
CID 130114095
3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydrochromen-2-one
CID 162711473
3-[4-(methylamino)phenyl]-3,4-dihydrochromen-2-one
CID 160784007
N-hydroxy-4-(2-oxo-3,4-dihydrochromene-3-carbonyl)benzeneamine oxide
CID 21141176
[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol
CID 66921005
3-ethyl-6-hydroxy-3,4-dihydrochromen-2-one
CID 130032866
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one
CID 53359769

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(nitromethyl)-3,4-dihydrochromen-2-one (CID 101202113) is 3-(nitromethyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(nitromethyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(nitromethyl)-3,4-dihydrochromen-2-one is O=C1Oc2ccccc2CC1C[N+](=O)[O-].
What is the InChIKey of 3-(nitromethyl)-3,4-dihydrochromen-2-one?
The InChIKey is SJRBYCOULNASJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-10-8(6-11(13)14)5-7-3-1-2-4-9(7)15-10/h1-4,8H,5-6H2.
What are the key properties of 3-(nitromethyl)-3,4-dihydrochromen-2-one?
3-(nitromethyl)-3,4-dihydrochromen-2-one has a molecular weight of 207.19 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 101202113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).