(3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran

C9H13NO3 — CID 102328993

IUPAC(3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran
SMILESC=C1CO[C@H]2CCCC[C@@]12[N+](=O)[O-]
InChIInChI=1S/C9H13NO3/c1-7-6-13-8-4-2-3-5-9(7,8)10(11)12/h8H,1-6H2/t8-,9+/m0/s1
InChIKeyAKNCLVVCIIKOJO-DTWKUNHWSA-N
MW183.21 g/mol
LogP1.53
Rot. Bonds1

About (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran

(3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran (PubChem CID 102328993) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran.

Molecular Properties

Compound Name(3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran
PubChem CID102328993
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran
SMILESC=C1CO[C@H]2CCCC[C@@]12[N+](=O)[O-]
InChIInChI=1S/C9H13NO3/c1-7-6-13-8-4-2-3-5-9(7,8)10(11)12/h8H,1-6H2/t8-,9+/m0/s1
InChIKeyAKNCLVVCIIKOJO-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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran?
The IUPAC name of (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran (CID 102328993) is (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran.
What is the SMILES notation for (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran?
The canonical SMILES for (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran is C=C1CO[C@H]2CCCC[C@@]12[N+](=O)[O-].
What is the InChIKey of (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran?
The InChIKey is AKNCLVVCIIKOJO-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7-6-13-8-4-2-3-5-9(7,8)10(11)12/h8H,1-6H2/t8-,9+/m0/s1.
What are the key properties of (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran?
(3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran 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 (3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran is sourced from PubChem (CID 102328993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).