4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride

C11H10ClNO3 — CID 22452665

IUPAC4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C11H10ClNO3/c12-11(14)9-5-6-10(13(15)16)8-4-2-1-3-7(8)9/h5-6H,1-4H2
InChIKeyIYMSIWKIMGSBOA-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.85
Rot. Bonds2

About 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride

4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride (PubChem CID 22452665) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride.

Molecular Properties

Compound Name4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride
PubChem CID22452665
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])c2c1CCCC2
InChIInChI=1S/C11H10ClNO3/c12-11(14)9-5-6-10(13(15)16)8-4-2-1-3-7(8)9/h5-6H,1-4H2
InChIKeyIYMSIWKIMGSBOA-UHFFFAOYSA-N
XLogP2.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride?
The IUPAC name of 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride (CID 22452665) is 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride.
What is the SMILES notation for 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride?
The canonical SMILES for 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])c2c1CCCC2.
What is the InChIKey of 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride?
The InChIKey is IYMSIWKIMGSBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-11(14)9-5-6-10(13(15)16)8-4-2-1-3-7(8)9/h5-6H,1-4H2.
What are the key properties of 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride?
4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride has a molecular weight of 239.66 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride is sourced from PubChem (CID 22452665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).