1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone

C7H8ClNO — CID 88913624

IUPAC1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone
SMILESNC1C=CC(C(=O)CCl)=C1
InChIInChI=1S/C7H8ClNO/c8-4-7(10)5-1-2-6(9)3-5/h1-3,6H,4,9H2
InChIKeyGWJPZSJXVXONJH-UHFFFAOYSA-N
MW157.60 g/mol
LogP0.62
Rot. Bonds2

About 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone

1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone (PubChem CID 88913624) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone
PubChem CID88913624
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone
SMILESNC1C=CC(C(=O)CCl)=C1
InChIInChI=1S/C7H8ClNO/c8-4-7(10)5-1-2-6(9)3-5/h1-3,6H,4,9H2
InChIKeyGWJPZSJXVXONJH-UHFFFAOYSA-N
XLogP0.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone?
The IUPAC name of 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone (CID 88913624) is 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone.
What is the SMILES notation for 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone?
The canonical SMILES for 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone is NC1C=CC(C(=O)CCl)=C1.
What is the InChIKey of 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone?
The InChIKey is GWJPZSJXVXONJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO/c8-4-7(10)5-1-2-6(9)3-5/h1-3,6H,4,9H2.
What are the key properties of 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone?
1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone has a molecular weight of 157.60 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclopenta-1,4-dien-1-yl)-2-chloroethanone is sourced from PubChem (CID 88913624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).