methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate

C13H16IN3O4 — CID 133273494

IUPACmethyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16IN3O4/c1-21-13(18)16-6-4-10(5-7-16)15-11-3-2-9(14)8-12(11)17(19)20/h2-3,8,10,15H,4-7H2,1H3
InChIKeyZNCFHEIDNZFHHB-UHFFFAOYSA-N
MW405.19 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate

methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 133273494) has the molecular formula C13H16IN3O4 and a molecular weight of 405.19 g/mol. Its IUPAC name is methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
PubChem CID133273494
Molecular FormulaC13H16IN3O4
Molecular Weight405.19 g/mol
Exact Mass405.02
IUPAC Namemethyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16IN3O4/c1-21-13(18)16-6-4-10(5-7-16)15-11-3-2-9(14)8-12(11)17(19)20/h2-3,8,10,15H,4-7H2,1H3
InChIKeyZNCFHEIDNZFHHB-UHFFFAOYSA-N
XLogP2.84
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404565
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
N-cyclopropyl-5-iodo-2-nitroaniline
CID 129089634
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate (CID 133273494) is methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate is COC(=O)N1CCC(Nc2ccc(I)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is ZNCFHEIDNZFHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O4/c1-21-13(18)16-6-4-10(5-7-16)15-11-3-2-9(14)8-12(11)17(19)20/h2-3,8,10,15H,4-7H2,1H3.
What are the key properties of methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate?
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 405.19 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 133273494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).