(1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide

C14H18N2O5 — CID 70882136

IUPAC(1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
SMILESC[C@H]1OC(=O)[C@H]2C=C3CC([N+](=O)[O-])CC[C@H]3[C@H](C(N)=O)[C@@H]21
InChIInChI=1S/C14H18N2O5/c1-6-11-10(14(18)21-6)5-7-4-8(16(19)20)2-3-9(7)12(11)13(15)17/h5-6,8-12H,2-4H2,1H3,(H2,15,17)/t6-,8?,9-,10+,11-,12+/m1/s1
InChIKeyPTGNXRQHZKRBGM-PMIYBDATSA-N
MW294.31 g/mol
LogP0.65
Rot. Bonds2

About (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide

(1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide (PubChem CID 70882136) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide.

Molecular Properties

Compound Name(1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
PubChem CID70882136
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
SMILESC[C@H]1OC(=O)[C@H]2C=C3CC([N+](=O)[O-])CC[C@H]3[C@H](C(N)=O)[C@@H]21
InChIInChI=1S/C14H18N2O5/c1-6-11-10(14(18)21-6)5-7-4-8(16(19)20)2-3-9(7)12(11)13(15)17/h5-6,8-12H,2-4H2,1H3,(H2,15,17)/t6-,8?,9-,10+,11-,12+/m1/s1
InChIKeyPTGNXRQHZKRBGM-PMIYBDATSA-N
XLogP0.65
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The IUPAC name of (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide (CID 70882136) is (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide.
What is the SMILES notation for (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The canonical SMILES for (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide is C[C@H]1OC(=O)[C@H]2C=C3CC([N+](=O)[O-])CC[C@H]3[C@H](C(N)=O)[C@@H]21.
What is the InChIKey of (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The InChIKey is PTGNXRQHZKRBGM-PMIYBDATSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-6-11-10(14(18)21-6)5-7-4-8(16(19)20)2-3-9(7)12(11)13(15)17/h5-6,8-12H,2-4H2,1H3,(H2,15,17)/t6-,8?,9-,10+,11-,12+/m1/s1.
What are the key properties of (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
(1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide is sourced from PubChem (CID 70882136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).