4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one

C20H29NO6 — CID 102236119

IUPAC4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one
SMILESCCCCCCCCCC1(O)c2c(O)cc([N+](=O)[O-])cc2OC(=O)C1(C)C
InChIInChI=1S/C20H29NO6/c1-4-5-6-7-8-9-10-11-20(24)17-15(22)12-14(21(25)26)13-16(17)27-18(23)19(20,2)3/h12-13,22,24H,4-11H2,1-3H3
InChIKeyFDDUMZWSZLFPRV-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.57
Rot. Bonds9

About 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one

4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one (PubChem CID 102236119) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one
PubChem CID102236119
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one
SMILESCCCCCCCCCC1(O)c2c(O)cc([N+](=O)[O-])cc2OC(=O)C1(C)C
InChIInChI=1S/C20H29NO6/c1-4-5-6-7-8-9-10-11-20(24)17-15(22)12-14(21(25)26)13-16(17)27-18(23)19(20,2)3/h12-13,22,24H,4-11H2,1-3H3
InChIKeyFDDUMZWSZLFPRV-UHFFFAOYSA-N
XLogP4.57
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one?
The IUPAC name of 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one (CID 102236119) is 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one.
What is the SMILES notation for 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one?
The canonical SMILES for 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one is CCCCCCCCCC1(O)c2c(O)cc([N+](=O)[O-])cc2OC(=O)C1(C)C.
What is the InChIKey of 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one?
The InChIKey is FDDUMZWSZLFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-4-5-6-7-8-9-10-11-20(24)17-15(22)12-14(21(25)26)13-16(17)27-18(23)19(20,2)3/h12-13,22,24H,4-11H2,1-3H3.
What are the key properties of 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one?
4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one has a molecular weight of 379.45 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3,3-dimethyl-7-nitro-4-nonylchromen-2-one is sourced from PubChem (CID 102236119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).