1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide

C12H15IN4O3 — CID 66095147

IUPAC1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H15IN4O3/c1-14-12(18)11-7-15-4-5-16(11)10-3-2-8(17(19)20)6-9(10)13/h2-3,6,11,15H,4-5,7H2,1H3,(H,14,18)
InChIKeyMIKKPPWXUWYXIS-UHFFFAOYSA-N
MW390.18 g/mol
LogP0.72
Rot. Bonds3

About 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide

1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide (PubChem CID 66095147) has the molecular formula C12H15IN4O3 and a molecular weight of 390.18 g/mol. Its IUPAC name is 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide
PubChem CID66095147
Molecular FormulaC12H15IN4O3
Molecular Weight390.18 g/mol
Exact Mass390.02
IUPAC Name1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H15IN4O3/c1-14-12(18)11-7-15-4-5-16(11)10-3-2-8(17(19)20)6-9(10)13/h2-3,6,11,15H,4-5,7H2,1H3,(H,14,18)
InChIKeyMIKKPPWXUWYXIS-UHFFFAOYSA-N
XLogP0.72
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide
CID 116739541
tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate
CID 97305023
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625
2-(2-ethylpiperazin-1-yl)-5-nitrophenol
CID 145202698
(2R)-1-(2,4-dinitrophenyl)-2-methylpiperazine
CID 94546231
1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine
CID 66203549
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate
CID 66082699
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352
1-(4-cyano-6-methyl-2-pyridinyl)-N-methylpiperazine-2-carboxamide
CID 114770105
8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
CID 164523347

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide (CID 66095147) is 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide is CNC(=O)C1CNCCN1c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is MIKKPPWXUWYXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O3/c1-14-12(18)11-7-15-4-5-16(11)10-3-2-8(17(19)20)6-9(10)13/h2-3,6,11,15H,4-5,7H2,1H3,(H,14,18).
What are the key properties of 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide?
1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 390.18 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 66095147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).