4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one

C11H13ClN4O3 — CID 63608150

IUPAC4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O3/c1-11(2)10(17)13-5-6-15(11)9-7(16(18)19)3-4-8(12)14-9/h3-4H,5-6H2,1-2H3,(H,13,17)
InChIKeyKDHJVGSQBLJKGT-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.36
Rot. Bonds2

About 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one

4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63608150) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one
PubChem CID63608150
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Name4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O3/c1-11(2)10(17)13-5-6-15(11)9-7(16(18)19)3-4-8(12)14-9/h3-4H,5-6H2,1-2H3,(H,13,17)
InChIKeyKDHJVGSQBLJKGT-UHFFFAOYSA-N
XLogP1.36
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-2-pyridinyl)-3,3-dimethylpiperazin-2-one
CID 63607835
5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile
CID 115501208
4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 63600740
4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one
CID 102824220
4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63659145
4-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-3,3-dimethylpiperazin-2-one
CID 78946014
6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
CID 79180812
4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 80834606
1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710216
4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63595115
2-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-3-carbonitrile
CID 55217288
4-(3-amino-6-methoxy-2-pyridinyl)-3,3-dimethylpiperazin-2-one
CID 113286554

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one (CID 63608150) is 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is KDHJVGSQBLJKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3/c1-11(2)10(17)13-5-6-15(11)9-7(16(18)19)3-4-8(12)14-9/h3-4H,5-6H2,1-2H3,(H,13,17).
What are the key properties of 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one?
4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 284.70 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63608150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).