(4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene

C9H13NO3 — CID 102329003

IUPAC(4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene
SMILESO=[N+]([O-])[C@]12C=CCO[C@H]1CCCC2
InChIInChI=1S/C9H13NO3/c11-10(12)9-5-2-1-4-8(9)13-7-3-6-9/h3,6,8H,1-2,4-5,7H2/t8-,9+/m0/s1
InChIKeyNBIRTDLKRYAEIA-DTWKUNHWSA-N
MW183.21 g/mol
LogP1.53
Rot. Bonds1

About (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene

(4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene (PubChem CID 102329003) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene.

Molecular Properties

Compound Name(4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene
PubChem CID102329003
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene
SMILESO=[N+]([O-])[C@]12C=CCO[C@H]1CCCC2
InChIInChI=1S/C9H13NO3/c11-10(12)9-5-2-1-4-8(9)13-7-3-6-9/h3,6,8H,1-2,4-5,7H2/t8-,9+/m0/s1
InChIKeyNBIRTDLKRYAEIA-DTWKUNHWSA-N
XLogP1.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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7-oxabicyclo[4.1.0]heptan-1-ol
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(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid
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1-nitrocyclohexane-1-carbonitrile
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1,2-dinitrocyclohexane
CID 19756713
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;nitric acid
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1-(10a-acetyl-1,2,3,4,4a,4b,5,6,7,8,9,10-dodecahydrophenanthren-8a-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene?
The IUPAC name of (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene (CID 102329003) is (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene.
What is the SMILES notation for (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene?
The canonical SMILES for (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene is O=[N+]([O-])[C@]12C=CCO[C@H]1CCCC2.
What is the InChIKey of (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene?
The InChIKey is NBIRTDLKRYAEIA-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H13NO3/c11-10(12)9-5-2-1-4-8(9)13-7-3-6-9/h3,6,8H,1-2,4-5,7H2/t8-,9+/m0/s1.
What are the key properties of (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene?
(4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene has a molecular weight of 183.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-nitro-2,5,6,7,8,8a-hexahydrochromene is sourced from PubChem (CID 102329003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).