2,2,4,4-tetramethyl-6-nitro-3H-chromene

C13H17NO3 — CID 71376201

IUPAC2,2,4,4-tetramethyl-6-nitro-3H-chromene
SMILESCC1(C)CC(C)(C)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C13H17NO3/c1-12(2)8-13(3,4)17-11-6-5-9(14(15)16)7-10(11)12/h5-7H,8H2,1-4H3
InChIKeyFZVSBBGNAOZOFO-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.43
Rot. Bonds1

About 2,2,4,4-tetramethyl-6-nitro-3H-chromene

2,2,4,4-tetramethyl-6-nitro-3H-chromene (PubChem CID 71376201) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-nitro-3H-chromene.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-nitro-3H-chromene
PubChem CID71376201
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2,2,4,4-tetramethyl-6-nitro-3H-chromene
SMILESCC1(C)CC(C)(C)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C13H17NO3/c1-12(2)8-13(3,4)17-11-6-5-9(14(15)16)7-10(11)12/h5-7H,8H2,1-4H3
InChIKeyFZVSBBGNAOZOFO-UHFFFAOYSA-N
XLogP3.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
CID 71743032
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
CID 97109474
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CID 175049936
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
3,6-dinitro-9H-xanthene
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2,2,4,4,7-pentamethyl-3H-chromen-6-amine
CID 18983567
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CID 138978211
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-nitro-3H-chromene?
The IUPAC name of 2,2,4,4-tetramethyl-6-nitro-3H-chromene (CID 71376201) is 2,2,4,4-tetramethyl-6-nitro-3H-chromene.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-nitro-3H-chromene?
The canonical SMILES for 2,2,4,4-tetramethyl-6-nitro-3H-chromene is CC1(C)CC(C)(C)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2,2,4,4-tetramethyl-6-nitro-3H-chromene?
The InChIKey is FZVSBBGNAOZOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-12(2)8-13(3,4)17-11-6-5-9(14(15)16)7-10(11)12/h5-7H,8H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-6-nitro-3H-chromene?
2,2,4,4-tetramethyl-6-nitro-3H-chromene has a molecular weight of 235.28 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-nitro-3H-chromene is sourced from PubChem (CID 71376201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).