naphthalene-1,4,5-tricarbonyl chloride

C13H5Cl3O3 — CID 139807498

IUPACnaphthalene-1,4,5-tricarbonyl chloride
SMILESO=C(Cl)c1ccc(C(=O)Cl)c2c(C(=O)Cl)cccc12
InChIInChI=1S/C13H5Cl3O3/c14-11(17)7-4-5-9(13(16)19)10-6(7)2-1-3-8(10)12(15)18/h1-5H
InChIKeyKEBVSLNWSOLRKE-UHFFFAOYSA-N
MW315.54 g/mol
LogP3.98
Rot. Bonds3

About naphthalene-1,4,5-tricarbonyl chloride

naphthalene-1,4,5-tricarbonyl chloride (PubChem CID 139807498) has the molecular formula C13H5Cl3O3 and a molecular weight of 315.54 g/mol. Its IUPAC name is naphthalene-1,4,5-tricarbonyl chloride.

Molecular Properties

Compound Namenaphthalene-1,4,5-tricarbonyl chloride
PubChem CID139807498
Molecular FormulaC13H5Cl3O3
Molecular Weight315.54 g/mol
Exact Mass313.93
IUPAC Namenaphthalene-1,4,5-tricarbonyl chloride
SMILESO=C(Cl)c1ccc(C(=O)Cl)c2c(C(=O)Cl)cccc12
InChIInChI=1S/C13H5Cl3O3/c14-11(17)7-4-5-9(13(16)19)10-6(7)2-1-3-8(10)12(15)18/h1-5H
InChIKeyKEBVSLNWSOLRKE-UHFFFAOYSA-N
XLogP3.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

9,10-dimethylperylene-3-carbonyl chloride
CID 59847145
9,10-dicarbamoylperylene-3-carbonyl chloride
CID 87937117
methanimine;perylene-3,4-dicarbonyl chloride
CID 175017468
pyrene-4-carbonyl chloride
CID 71349063
4-(hydroxymethyl)naphthalene-1-carbonyl chloride
CID 118835402
anthracene-1,4-dicarbonyl chloride
CID 21424527
2-(naphthalen-1-ylamino)benzoyl chloride
CID 54450707
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
1-benzofuran-4-carbonyl chloride
CID 23450130
2-fluorobenzoyl chloride
CID 9808
5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid
CID 166784662
2-prop-2-enoxybenzene-1,3-dicarbonyl chloride
CID 54419585

Frequently Asked Questions

What is the IUPAC name of naphthalene-1,4,5-tricarbonyl chloride?
The IUPAC name of naphthalene-1,4,5-tricarbonyl chloride (CID 139807498) is naphthalene-1,4,5-tricarbonyl chloride.
What is the SMILES notation for naphthalene-1,4,5-tricarbonyl chloride?
The canonical SMILES for naphthalene-1,4,5-tricarbonyl chloride is O=C(Cl)c1ccc(C(=O)Cl)c2c(C(=O)Cl)cccc12.
What is the InChIKey of naphthalene-1,4,5-tricarbonyl chloride?
The InChIKey is KEBVSLNWSOLRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3O3/c14-11(17)7-4-5-9(13(16)19)10-6(7)2-1-3-8(10)12(15)18/h1-5H.
What are the key properties of naphthalene-1,4,5-tricarbonyl chloride?
naphthalene-1,4,5-tricarbonyl chloride has a molecular weight of 315.54 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,4,5-tricarbonyl chloride is sourced from PubChem (CID 139807498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).