(6-chloro-3-pyridinyl)-cyclopropylmethanone

C9H8ClNO — CID 11550101

IUPAC(6-chloro-3-pyridinyl)-cyclopropylmethanone
SMILESO=C(c1ccc(Cl)nc1)C1CC1
InChIInChI=1S/C9H8ClNO/c10-8-4-3-7(5-11-8)9(12)6-1-2-6/h3-6H,1-2H2
InChIKeyHMTIMNJNXGOOTH-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.33
Rot. Bonds2

About (6-chloro-3-pyridinyl)-cyclopropylmethanone

(6-chloro-3-pyridinyl)-cyclopropylmethanone (PubChem CID 11550101) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-cyclopropylmethanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-cyclopropylmethanone
PubChem CID11550101
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name(6-chloro-3-pyridinyl)-cyclopropylmethanone
SMILESO=C(c1ccc(Cl)nc1)C1CC1
InChIInChI=1S/C9H8ClNO/c10-8-4-3-7(5-11-8)9(12)6-1-2-6/h3-6H,1-2H2
InChIKeyHMTIMNJNXGOOTH-UHFFFAOYSA-N
XLogP2.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-cyclopropylmethanone?
The IUPAC name of (6-chloro-3-pyridinyl)-cyclopropylmethanone (CID 11550101) is (6-chloro-3-pyridinyl)-cyclopropylmethanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-cyclopropylmethanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-cyclopropylmethanone is O=C(c1ccc(Cl)nc1)C1CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)-cyclopropylmethanone?
The InChIKey is HMTIMNJNXGOOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-8-4-3-7(5-11-8)9(12)6-1-2-6/h3-6H,1-2H2.
What are the key properties of (6-chloro-3-pyridinyl)-cyclopropylmethanone?
(6-chloro-3-pyridinyl)-cyclopropylmethanone has a molecular weight of 181.62 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-cyclopropylmethanone is sourced from PubChem (CID 11550101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).