4-chloro-2-hept-6-ynylisoindole-1,3-dione

C15H14ClNO2 — CID 134109731

IUPAC4-chloro-2-hept-6-ynylisoindole-1,3-dione
SMILESC#CCCCCCN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C15H14ClNO2/c1-2-3-4-5-6-10-17-14(18)11-8-7-9-12(16)13(11)15(17)19/h1,7-9H,3-6,10H2
InChIKeyRYJAZZLQOUOYEL-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.13
Rot. Bonds5

About 4-chloro-2-hept-6-ynylisoindole-1,3-dione

4-chloro-2-hept-6-ynylisoindole-1,3-dione (PubChem CID 134109731) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-2-hept-6-ynylisoindole-1,3-dione.

Molecular Properties

Compound Name4-chloro-2-hept-6-ynylisoindole-1,3-dione
PubChem CID134109731
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name4-chloro-2-hept-6-ynylisoindole-1,3-dione
SMILESC#CCCCCCN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C15H14ClNO2/c1-2-3-4-5-6-10-17-14(18)11-8-7-9-12(16)13(11)15(17)19/h1,7-9H,3-6,10H2
InChIKeyRYJAZZLQOUOYEL-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202097
6-pent-4-ynylpyrrolo[3,4-b]pyridine-5,7-dione
CID 106220357
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
CID 113201263
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-chlorophenyl)acetamide
CID 113201368
2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione
CID 15357638
N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113082064
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-phenylacetamide
CID 113201346

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hept-6-ynylisoindole-1,3-dione?
The IUPAC name of 4-chloro-2-hept-6-ynylisoindole-1,3-dione (CID 134109731) is 4-chloro-2-hept-6-ynylisoindole-1,3-dione.
What is the SMILES notation for 4-chloro-2-hept-6-ynylisoindole-1,3-dione?
The canonical SMILES for 4-chloro-2-hept-6-ynylisoindole-1,3-dione is C#CCCCCCN1C(=O)c2cccc(Cl)c2C1=O.
What is the InChIKey of 4-chloro-2-hept-6-ynylisoindole-1,3-dione?
The InChIKey is RYJAZZLQOUOYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-2-3-4-5-6-10-17-14(18)11-8-7-9-12(16)13(11)15(17)19/h1,7-9H,3-6,10H2.
What are the key properties of 4-chloro-2-hept-6-ynylisoindole-1,3-dione?
4-chloro-2-hept-6-ynylisoindole-1,3-dione has a molecular weight of 275.74 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hept-6-ynylisoindole-1,3-dione is sourced from PubChem (CID 134109731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).