3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid

C15H19NO6 — CID 10357967

IUPAC3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(C)(CCC(=O)O)O2
InChIInChI=1S/C15H19NO6/c1-8-9(2)14-10(12(13(8)19)16(20)21)4-6-15(3,22-14)7-5-11(17)18/h19H,4-7H2,1-3H3,(H,17,18)
InChIKeyCWNURYDWCCNADI-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.87
Rot. Bonds4

About 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid

3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid (PubChem CID 10357967) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid
PubChem CID10357967
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(C)(CCC(=O)O)O2
InChIInChI=1S/C15H19NO6/c1-8-9(2)14-10(12(13(8)19)16(20)21)4-6-15(3,22-14)7-5-11(17)18/h19H,4-7H2,1-3H3,(H,17,18)
InChIKeyCWNURYDWCCNADI-UHFFFAOYSA-N
XLogP2.87
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid?
The IUPAC name of 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid (CID 10357967) is 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid?
The canonical SMILES for 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid is Cc1c(C)c2c(c([N+](=O)[O-])c1O)CCC(C)(CCC(=O)O)O2.
What is the InChIKey of 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid?
The InChIKey is CWNURYDWCCNADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-8-9(2)14-10(12(13(8)19)16(20)21)4-6-15(3,22-14)7-5-11(17)18/h19H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid?
3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2,7,8-trimethyl-5-nitro-3,4-dihydrochromen-2-yl)propanoic acid is sourced from PubChem (CID 10357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).