N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide

C13H16N2O3 — CID 25140754

IUPACN-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C13H16N2O3/c1-9(16)14-12-8-7-10-5-3-2-4-6-11(10)13(12)15(17)18/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyBVUFQBFZLHTSFR-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.82
Rot. Bonds2

About N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide

N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide (PubChem CID 25140754) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
PubChem CID25140754
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C13H16N2O3/c1-9(16)14-12-8-7-10-5-3-2-4-6-11(10)13(12)15(17)18/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyBVUFQBFZLHTSFR-UHFFFAOYSA-N
XLogP2.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide?
The IUPAC name of N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide (CID 25140754) is N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide.
What is the SMILES notation for N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide?
The canonical SMILES for N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide is CC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCCCC2.
What is the InChIKey of N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide?
The InChIKey is BVUFQBFZLHTSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)14-12-8-7-10-5-3-2-4-6-11(10)13(12)15(17)18/h7-8H,2-6H2,1H3,(H,14,16).
What are the key properties of N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide?
N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide has a molecular weight of 248.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide is sourced from PubChem (CID 25140754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).