ethane;2-methyl-6-nitro-4H-chromen-3-one

C12H15NO4 — CID 142100004

IUPACethane;2-methyl-6-nitro-4H-chromen-3-one
SMILESCC.CC1Oc2ccc([N+](=O)[O-])cc2CC1=O
InChIInChI=1S/C10H9NO4.C2H6/c1-6-9(12)5-7-4-8(11(13)14)2-3-10(7)15-6;1-2/h2-4,6H,5H2,1H3;1-2H3
InChIKeyRBPRWDONBQTOGZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.51
Rot. Bonds1

About ethane;2-methyl-6-nitro-4H-chromen-3-one

ethane;2-methyl-6-nitro-4H-chromen-3-one (PubChem CID 142100004) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethane;2-methyl-6-nitro-4H-chromen-3-one.

Molecular Properties

Compound Nameethane;2-methyl-6-nitro-4H-chromen-3-one
PubChem CID142100004
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethane;2-methyl-6-nitro-4H-chromen-3-one
SMILESCC.CC1Oc2ccc([N+](=O)[O-])cc2CC1=O
InChIInChI=1S/C10H9NO4.C2H6/c1-6-9(12)5-7-4-8(11(13)14)2-3-10(7)15-6;1-2/h2-4,6H,5H2,1H3;1-2H3
InChIKeyRBPRWDONBQTOGZ-UHFFFAOYSA-N
XLogP2.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.51
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'}

Analyze ethane;2-methyl-6-nitro-4H-chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-6-nitro-3,4-dihydro-2H-chromene
CID 174756922
5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 88894337
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
2-ethoxy-6-nitro-3,4-dihydro-2H-chromene
CID 11253060
4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236
3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 25172407
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
2,6-dinitro-9H-fluorene
CID 3582885

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-nitro-4H-chromen-3-one?
The IUPAC name of ethane;2-methyl-6-nitro-4H-chromen-3-one (CID 142100004) is ethane;2-methyl-6-nitro-4H-chromen-3-one.
What is the SMILES notation for ethane;2-methyl-6-nitro-4H-chromen-3-one?
The canonical SMILES for ethane;2-methyl-6-nitro-4H-chromen-3-one is CC.CC1Oc2ccc([N+](=O)[O-])cc2CC1=O.
What is the InChIKey of ethane;2-methyl-6-nitro-4H-chromen-3-one?
The InChIKey is RBPRWDONBQTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4.C2H6/c1-6-9(12)5-7-4-8(11(13)14)2-3-10(7)15-6;1-2/h2-4,6H,5H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-6-nitro-4H-chromen-3-one?
ethane;2-methyl-6-nitro-4H-chromen-3-one has a molecular weight of 237.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-nitro-4H-chromen-3-one is sourced from PubChem (CID 142100004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).