2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene

C17H23NO4 — CID 19982682

IUPAC2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCCCCC1(CCCC)Oc2ccc([N+](=O)[O-])cc2C2OC21
InChIInChI=1S/C17H23NO4/c1-3-5-9-17(10-6-4-2)16-15(21-16)13-11-12(18(19)20)7-8-14(13)22-17/h7-8,11,15-16H,3-6,9-10H2,1-2H3
InChIKeyRLDQMVMLAWVOPB-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.55
Rot. Bonds7

About 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene

2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene (PubChem CID 19982682) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene.

Molecular Properties

Compound Name2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
PubChem CID19982682
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCCCCC1(CCCC)Oc2ccc([N+](=O)[O-])cc2C2OC21
InChIInChI=1S/C17H23NO4/c1-3-5-9-17(10-6-4-2)16-15(21-16)13-11-12(18(19)20)7-8-14(13)22-17/h7-8,11,15-16H,3-6,9-10H2,1-2H3
InChIKeyRLDQMVMLAWVOPB-UHFFFAOYSA-N
XLogP4.55
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.55
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene with MolForge

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

Launch Full Analysis

Related Compounds

(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235
(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740902
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
CID 129405569
6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
CID 14896382
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 21215029

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The IUPAC name of 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene (CID 19982682) is 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene.
What is the SMILES notation for 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The canonical SMILES for 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene is CCCCC1(CCCC)Oc2ccc([N+](=O)[O-])cc2C2OC21.
What is the InChIKey of 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The InChIKey is RLDQMVMLAWVOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-5-9-17(10-6-4-2)16-15(21-16)13-11-12(18(19)20)7-8-14(13)22-17/h7-8,11,15-16H,3-6,9-10H2,1-2H3.
What are the key properties of 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene has a molecular weight of 305.37 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene is sourced from PubChem (CID 19982682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).