(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]

C14H15NO4 — CID 129405569

IUPAC(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1O[C@H]1C1(CCCCC1)O2
InChIInChI=1S/C14H15NO4/c16-15(17)9-4-5-11-10(8-9)12-13(18-12)14(19-11)6-2-1-3-7-14/h4-5,8,12-13H,1-3,6-7H2/t12-,13+/m0/s1
InChIKeyMCKXJUFFKKLREJ-QWHCGFSZSA-N
MW261.28 g/mol
LogP3.13
Rot. Bonds1

About (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]

(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane] (PubChem CID 129405569) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane].

Molecular Properties

Compound Name(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
PubChem CID129405569
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1O[C@H]1C1(CCCCC1)O2
InChIInChI=1S/C14H15NO4/c16-15(17)9-4-5-11-10(8-9)12-13(18-12)14(19-11)6-2-1-3-7-14/h4-5,8,12-13H,1-3,6-7H2/t12-,13+/m0/s1
InChIKeyMCKXJUFFKKLREJ-QWHCGFSZSA-N
XLogP3.13
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.13
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'}

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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-(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
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235
6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
CID 14896382
(1S,9S,10S)-6-nitro-16-phenyl-2-oxa-16,18-diazatetracyclo[7.6.3.01,10.03,8]octadeca-3(8),4,6-triene-17-thione
CID 99736885
2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine
CID 19895665
(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
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]?
The IUPAC name of (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane] (CID 129405569) is (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane].
What is the SMILES notation for (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]?
The canonical SMILES for (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane] is O=[N+]([O-])c1ccc2c(c1)[C@@H]1O[C@H]1C1(CCCCC1)O2.
What is the InChIKey of (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]?
The InChIKey is MCKXJUFFKKLREJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H15NO4/c16-15(17)9-4-5-11-10(8-9)12-13(18-12)14(19-11)6-2-1-3-7-14/h4-5,8,12-13H,1-3,6-7H2/t12-,13+/m0/s1.
What are the key properties of (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]?
(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane] has a molecular weight of 261.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane] is sourced from PubChem (CID 129405569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).