2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol

C20H31NO4 — CID 91743505

IUPAC2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol
SMILESCC1CC(C)(C)Oc2cc(C(C)(C)CC(C)(C)C)c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C20H31NO4/c1-12-10-20(7,8)25-14-9-13(19(5,6)11-18(2,3)4)17(22)16(15(12)14)21(23)24/h9,12,22H,10-11H2,1-8H3
InChIKeyPHJMZHCDGGMWFX-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.68
Rot. Bonds3

About 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol

2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol (PubChem CID 91743505) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol
PubChem CID91743505
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol
SMILESCC1CC(C)(C)Oc2cc(C(C)(C)CC(C)(C)C)c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C20H31NO4/c1-12-10-20(7,8)25-14-9-13(19(5,6)11-18(2,3)4)17(22)16(15(12)14)21(23)24/h9,12,22H,10-11H2,1-8H3
InChIKeyPHJMZHCDGGMWFX-UHFFFAOYSA-N
XLogP5.68
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
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'}

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Related Compounds

7-(hydroxymethyl)-2,2,4,5-tetramethyl-3,4-dihydrochromen-6-ol
CID 159272846
[4-hydroxy-2-methyl-2-[(4-nitrophenoxy)methyl]-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-yl] acetate
CID 19822174
7-ethyl-2,2,4-trimethyl-3,4-dihydrochromen-6-ol
CID 154982719
(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132654779
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
CID 11604515
5,7-diethyl-2,2-dimethyl-3,4-dihydrochromene-4,6-diol
CID 11715775
2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 28393
2-chloro-6-(2,2-dimethylpropylamino)-4-nitrophenol
CID 19983648
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2,6-dibutyl-4-nitrophenol
CID 54366619
2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine
CID 19895665
2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium
CID 22156936

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol (CID 91743505) is 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol is CC1CC(C)(C)Oc2cc(C(C)(C)CC(C)(C)C)c(O)c([N+](=O)[O-])c21.
What is the InChIKey of 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol?
The InChIKey is PHJMZHCDGGMWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-12-10-20(7,8)25-14-9-13(19(5,6)11-18(2,3)4)17(22)16(15(12)14)21(23)24/h9,12,22H,10-11H2,1-8H3.
What are the key properties of 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol?
2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol has a molecular weight of 349.47 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-5-nitro-7-(2,4,4-trimethylpentan-2-yl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 91743505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).