(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one

C12H13NO4 — CID 53359769

IUPAC(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESCc1ccc2c(c1)[C@H](C[N+](=O)[O-])[C@H](C)C(=O)O2
InChIInChI=1S/C12H13NO4/c1-7-3-4-11-9(5-7)10(6-13(15)16)8(2)12(14)17-11/h3-5,8,10H,6H2,1-2H3/t8-,10+/m0/s1
InChIKeyZPIZOMQTVDCXLA-WCBMZHEXSA-N
MW235.24 g/mol
LogP1.91
Rot. Bonds2

About (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one

(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one (PubChem CID 53359769) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one
PubChem CID53359769
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one
SMILESCc1ccc2c(c1)[C@H](C[N+](=O)[O-])[C@H](C)C(=O)O2
InChIInChI=1S/C12H13NO4/c1-7-3-4-11-9(5-7)10(6-13(15)16)8(2)12(14)17-11/h3-5,8,10H,6H2,1-2H3/t8-,10+/m0/s1
InChIKeyZPIZOMQTVDCXLA-WCBMZHEXSA-N
XLogP1.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.91
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'}

Analyze (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one (CID 53359769) is (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one is Cc1ccc2c(c1)[C@H](C[N+](=O)[O-])[C@H](C)C(=O)O2.
What is the InChIKey of (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one?
The InChIKey is ZPIZOMQTVDCXLA-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-3-4-11-9(5-7)10(6-13(15)16)8(2)12(14)17-11/h3-5,8,10H,6H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one?
(3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one has a molecular weight of 235.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,6-dimethyl-4-(nitromethyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 53359769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).