4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione

C11H9ClN4O5 — CID 66060821

IUPAC4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O5/c1-5-10(18)14-7(17)4-15(5)11(19)6-2-3-13-9(12)8(6)16(20)21/h2-3,5H,4H2,1H3,(H,14,17,18)
InChIKeyXYXXMCNUIWHRJD-UHFFFAOYSA-N
MW312.67 g/mol
LogP0.13
Rot. Bonds2

About 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione

4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione (PubChem CID 66060821) has the molecular formula C11H9ClN4O5 and a molecular weight of 312.67 g/mol. Its IUPAC name is 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione
PubChem CID66060821
Molecular FormulaC11H9ClN4O5
Molecular Weight312.67 g/mol
Exact Mass312.03
IUPAC Name4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O5/c1-5-10(18)14-7(17)4-15(5)11(19)6-2-3-13-9(12)8(6)16(20)21/h2-3,5H,4H2,1H3,(H,14,17,18)
InChIKeyXYXXMCNUIWHRJD-UHFFFAOYSA-N
XLogP0.13
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione (CID 66060821) is 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione?
The InChIKey is XYXXMCNUIWHRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O5/c1-5-10(18)14-7(17)4-15(5)11(19)6-2-3-13-9(12)8(6)16(20)21/h2-3,5H,4H2,1H3,(H,14,17,18).
What are the key properties of 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione?
4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione has a molecular weight of 312.67 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66060821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).