[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide

C12H12ClN5O — CID 10891159

IUPAC[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide
SMILESCN1C/C(=N\C#N)N(Cc2ccc(Cl)nc2)CC1=O
InChIInChI=1S/C12H12ClN5O/c1-17-6-11(16-8-14)18(7-12(17)19)5-9-2-3-10(13)15-4-9/h2-4H,5-7H2,1H3/b16-11+
InChIKeyTVYWNTIQJPNERJ-LFIBNONCSA-N
MW277.72 g/mol
LogP0.89
Rot. Bonds2

About [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide

[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide (PubChem CID 10891159) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide
PubChem CID10891159
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide
SMILESCN1C/C(=N\C#N)N(Cc2ccc(Cl)nc2)CC1=O
InChIInChI=1S/C12H12ClN5O/c1-17-6-11(16-8-14)18(7-12(17)19)5-9-2-3-10(13)15-4-9/h2-4H,5-7H2,1H3/b16-11+
InChIKeyTVYWNTIQJPNERJ-LFIBNONCSA-N
XLogP0.89
TPSA72.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide?
The IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide (CID 10891159) is [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide.
What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide?
The canonical SMILES for [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide is CN1C/C(=N\C#N)N(Cc2ccc(Cl)nc2)CC1=O.
What is the InChIKey of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide?
The InChIKey is TVYWNTIQJPNERJ-LFIBNONCSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-17-6-11(16-8-14)18(7-12(17)19)5-9-2-3-10(13)15-4-9/h2-4H,5-7H2,1H3/b16-11+.
What are the key properties of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide?
[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide has a molecular weight of 277.72 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide is sourced from PubChem (CID 10891159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).