4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one

C12H12IN3O4 — CID 63608251

IUPAC4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H12IN3O4/c1-7-11(17)14-4-5-15(7)12(18)9-6-8(16(19)20)2-3-10(9)13/h2-3,6-7H,4-5H2,1H3,(H,14,17)
InChIKeyIZAAOHNYCVNBAY-UHFFFAOYSA-N
MW389.15 g/mol
LogP1.16
Rot. Bonds2

About 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one

4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one (PubChem CID 63608251) has the molecular formula C12H12IN3O4 and a molecular weight of 389.15 g/mol. Its IUPAC name is 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
PubChem CID63608251
Molecular FormulaC12H12IN3O4
Molecular Weight389.15 g/mol
Exact Mass388.99
IUPAC Name4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H12IN3O4/c1-7-11(17)14-4-5-15(7)12(18)9-6-8(16(19)20)2-3-10(9)13/h2-3,6-7H,4-5H2,1H3,(H,14,17)
InChIKeyIZAAOHNYCVNBAY-UHFFFAOYSA-N
XLogP1.16
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one
CID 63602604
3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
CID 115549047
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
CID 107123162
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
CID 65319042
4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061545
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
CID 63606222
3-methyl-4-(4-methylsulfanyl-3-nitrobenzoyl)piperazin-2-one
CID 63373726
(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-2-one
CID 25283883
4-(3,4-dichloro-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608083
2-iodo-5-nitrobenzoic acid
CID 3848745

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one (CID 63608251) is 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is IZAAOHNYCVNBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O4/c1-7-11(17)14-4-5-15(7)12(18)9-6-8(16(19)20)2-3-10(9)13/h2-3,6-7H,4-5H2,1H3,(H,14,17).
What are the key properties of 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one?
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 389.15 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63608251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).