1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one

C9H9ClN4O — CID 139597920

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one
SMILES[H]/N=C1\NC(=O)CN1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H9ClN4O/c10-7-2-1-6(3-12-7)4-14-5-8(15)13-9(14)11/h1-3H,4-5H2,(H2,11,13,15)
InChIKeyXWSDMQFXESKQRC-UHFFFAOYSA-N
MW224.65 g/mol
LogP0.60
Rot. Bonds2

About 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one

1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one (PubChem CID 139597920) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one
PubChem CID139597920
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one
SMILES[H]/N=C1\NC(=O)CN1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H9ClN4O/c10-7-2-1-6(3-12-7)4-14-5-8(15)13-9(14)11/h1-3H,4-5H2,(H2,11,13,15)
InChIKeyXWSDMQFXESKQRC-UHFFFAOYSA-N
XLogP0.60
TPSA69.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]imidazolidine-2,4-dione
CID 122226815
4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 55217466
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
1-[(6-chloro-3-pyridinyl)methyl]-2-iminopyridin-3-amine
CID 146346220
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
4-(aminomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168660327
N-chloro-1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-amine
CID 162345034
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 10176894
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886511

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one (CID 139597920) is 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one is [H]/N=C1\NC(=O)CN1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one?
The InChIKey is XWSDMQFXESKQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c10-7-2-1-6(3-12-7)4-14-5-8(15)13-9(14)11/h1-3H,4-5H2,(H2,11,13,15).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one?
1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one has a molecular weight of 224.65 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-2-iminoimidazolidin-4-one is sourced from PubChem (CID 139597920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).