4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine

C11H14N2O2 — CID 88999492

IUPAC4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine
SMILESNc1ccc2c(c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C11H14N2O2/c12-10-7-6-8-4-2-1-3-5-9(8)11(10)13(14)15/h6-7H,1-5,12H2
InChIKeyAAQFXJRTMLCHRM-UHFFFAOYSA-N
MW206.25 g/mol
LogP2.45
Rot. Bonds1

About 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine

4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine (PubChem CID 88999492) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine.

Molecular Properties

Compound Name4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine
PubChem CID88999492
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine
SMILESNc1ccc2c(c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C11H14N2O2/c12-10-7-6-8-4-2-1-3-5-9(8)11(10)13(14)15/h6-7H,1-5,12H2
InChIKeyAAQFXJRTMLCHRM-UHFFFAOYSA-N
XLogP2.45
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine?
The IUPAC name of 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine (CID 88999492) is 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine.
What is the SMILES notation for 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine?
The canonical SMILES for 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine is Nc1ccc2c(c1[N+](=O)[O-])CCCCC2.
What is the InChIKey of 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine?
The InChIKey is AAQFXJRTMLCHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-10-7-6-8-4-2-1-3-5-9(8)11(10)13(14)15/h6-7H,1-5,12H2.
What are the key properties of 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine?
4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine has a molecular weight of 206.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine is sourced from PubChem (CID 88999492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).