pyrene-4-carbonyl chloride

C17H9ClO — CID 71349063

IUPACpyrene-4-carbonyl chloride
SMILESO=C(Cl)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C17H9ClO/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChIKeyWVJYHGOXRPQEBM-UHFFFAOYSA-N
MW264.71 g/mol
LogP4.96
Rot. Bonds1

About pyrene-4-carbonyl chloride

pyrene-4-carbonyl chloride (PubChem CID 71349063) has the molecular formula C17H9ClO and a molecular weight of 264.71 g/mol. Its IUPAC name is pyrene-4-carbonyl chloride.

Molecular Properties

Compound Namepyrene-4-carbonyl chloride
PubChem CID71349063
Molecular FormulaC17H9ClO
Molecular Weight264.71 g/mol
Exact Mass264.03
IUPAC Namepyrene-4-carbonyl chloride
SMILESO=C(Cl)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C17H9ClO/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChIKeyWVJYHGOXRPQEBM-UHFFFAOYSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1,2,3,8-tetracarbonyl chloride
CID 91440128
naphthalene-1,4,5-tricarbonyl chloride
CID 139807498
pyrene-1-carbonyl bromide
CID 175286492
methanimine;perylene-3,4-dicarbonyl chloride
CID 175017468
chrysene-6,12-dicarbonyl chloride
CID 139611944
[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate
CID 177464516
perylene-1,2-dicarboxylate
CID 22639636
anthracene-1,4-dicarbonyl chloride
CID 21424527
octacyclo[19.7.1.114,18.02,19.04,17.07,16.010,15.025,29]triaconta-1(28),2,4(17),5,7(16),8,10(15),11,13,18(30),19,21,23,25(29),26-pentadecaene
CID 21087928
4-bromopyrene
CID 3014036
4-fluoropyrene
CID 15263498
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692

Frequently Asked Questions

What is the IUPAC name of pyrene-4-carbonyl chloride?
The IUPAC name of pyrene-4-carbonyl chloride (CID 71349063) is pyrene-4-carbonyl chloride.
What is the SMILES notation for pyrene-4-carbonyl chloride?
The canonical SMILES for pyrene-4-carbonyl chloride is O=C(Cl)c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of pyrene-4-carbonyl chloride?
The InChIKey is WVJYHGOXRPQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClO/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H.
What are the key properties of pyrene-4-carbonyl chloride?
pyrene-4-carbonyl chloride has a molecular weight of 264.71 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-4-carbonyl chloride is sourced from PubChem (CID 71349063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).