hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C12H18N2O3 — CID 21467392

IUPAChexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCCCCCN.O=[N+]([O-])c1cccc2c1O2
InChIInChI=1S/C6H3NO3.C6H15N/c8-7(9)4-2-1-3-5-6(4)10-5;1-2-3-4-5-6-7/h1-3H;2-7H2,1H3
InChIKeyAXTXZUJDEGVAEK-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.23
Rot. Bonds5

About hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 21467392) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Namehexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID21467392
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namehexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCCCCCN.O=[N+]([O-])c1cccc2c1O2
InChIInChI=1S/C6H3NO3.C6H15N/c8-7(9)4-2-1-3-5-6(4)10-5;1-2-3-4-5-6-7/h1-3H;2-7H2,1H3
InChIKeyAXTXZUJDEGVAEK-UHFFFAOYSA-N
XLogP3.23
TPSA81.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
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1-(2-nitrophenyl)nonan-2-amine
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4-(2-nitrophenyl)butan-1-amine;hydrochloride
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CID 25180908
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CID 107352254

Frequently Asked Questions

What is the IUPAC name of hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 21467392) is hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CCCCCCN.O=[N+]([O-])c1cccc2c1O2.
What is the InChIKey of hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is AXTXZUJDEGVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO3.C6H15N/c8-7(9)4-2-1-3-5-6(4)10-5;1-2-3-4-5-6-7/h1-3H;2-7H2,1H3.
What are the key properties of hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 238.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 21467392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).