3-methyl-6-nitrochromen-2-one

C10H7NO4 — CID 2736912

IUPAC3-methyl-6-nitrochromen-2-one
SMILESCc1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C10H7NO4/c1-6-4-7-5-8(11(13)14)2-3-9(7)15-10(6)12/h2-5H,1H3
InChIKeyPWANMOIIIMORBV-UHFFFAOYSA-N
MW205.17 g/mol
LogP2.01
Rot. Bonds1

About 3-methyl-6-nitrochromen-2-one

3-methyl-6-nitrochromen-2-one (PubChem CID 2736912) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-methyl-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-methyl-6-nitrochromen-2-one
PubChem CID2736912
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name3-methyl-6-nitrochromen-2-one
SMILESCc1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C10H7NO4/c1-6-4-7-5-8(11(13)14)2-3-9(7)15-10(6)12/h2-5H,1H3
InChIKeyPWANMOIIIMORBV-UHFFFAOYSA-N
XLogP2.01
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 75834
p-Nitrophenyl o-tolyl ether
CID 17123
2-Methyl-4,6-dinitrophenyl acetate
CID 29079
2-nitro-6H-dibenzo(b,d)pyran-6-one
CID 96137
4-Nitrophenyl phenylacetate
CID 532302
5-Iodo-6-amino-1,2-benzopyrone
CID 72356
2-Acetoxy-5-nitrobenzyl chloride
CID 21619272
7-Methyl-6-nitro-2H-chromen-2-one
CID 264120
6-Nitro-2-benzopyrone
CID 75944

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitrochromen-2-one?
The IUPAC name of 3-methyl-6-nitrochromen-2-one (CID 2736912) is 3-methyl-6-nitrochromen-2-one.
What is the SMILES notation for 3-methyl-6-nitrochromen-2-one?
The canonical SMILES for 3-methyl-6-nitrochromen-2-one is Cc1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of 3-methyl-6-nitrochromen-2-one?
The InChIKey is PWANMOIIIMORBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-6-4-7-5-8(11(13)14)2-3-9(7)15-10(6)12/h2-5H,1H3.
What are the key properties of 3-methyl-6-nitrochromen-2-one?
3-methyl-6-nitrochromen-2-one has a molecular weight of 205.17 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitrochromen-2-one is sourced from PubChem (CID 2736912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).