2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone

C8H9ClN2O3 — CID 45081159

IUPAC2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone
SMILESCCn1c(C(=O)CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O3/c1-2-10-6(7(12)5-9)3-4-8(10)11(13)14/h3-4H,2,5H2,1H3
InChIKeyYRIBINMXSWLLOO-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.84
Rot. Bonds4

About 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone

2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone (PubChem CID 45081159) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone
PubChem CID45081159
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone
SMILESCCn1c(C(=O)CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O3/c1-2-10-6(7(12)5-9)3-4-8(10)11(13)14/h3-4H,2,5H2,1H3
InChIKeyYRIBINMXSWLLOO-UHFFFAOYSA-N
XLogP1.84
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone (CID 45081159) is 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone is CCn1c(C(=O)CCl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone?
The InChIKey is YRIBINMXSWLLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-2-10-6(7(12)5-9)3-4-8(10)11(13)14/h3-4H,2,5H2,1H3.
What are the key properties of 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone?
2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone has a molecular weight of 216.62 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-ethyl-5-nitropyrrol-2-yl)ethanone is sourced from PubChem (CID 45081159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).