2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate

C15H18N3O5- — CID 7611658

IUPAC2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
SMILESCCOC(=O)N1CCC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(20)17-7-5-12(6-8-17)16-10-11-9-13(18(21)22)3-4-14(11)19/h3-4,9-10,12,19H,2,5-8H2,1H3/p-1/b16-10+
InChIKeyVHFFIJSAWQMRJU-MHWRWJLKSA-M
MW320.33 g/mol
LogP1.71
Rot. Bonds4

About 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate

2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate (PubChem CID 7611658) has the molecular formula C15H18N3O5- and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
PubChem CID7611658
Molecular FormulaC15H18N3O5-
Molecular Weight320.33 g/mol
Exact Mass320.13
IUPAC Name2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
SMILESCCOC(=O)N1CCC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(20)17-7-5-12(6-8-17)16-10-11-9-13(18(21)22)3-4-14(11)19/h3-4,9-10,12,19H,2,5-8H2,1H3/p-1/b16-10+
InChIKeyVHFFIJSAWQMRJU-MHWRWJLKSA-M
XLogP1.71
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135598107
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168532604
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate
CID 54038618
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
CID 7608833
ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
CID 10500896
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate (CID 7611658) is 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate is CCOC(=O)N1CCC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC1.
What is the InChIKey of 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate?
The InChIKey is VHFFIJSAWQMRJU-MHWRWJLKSA-M. The full InChI is InChI=1S/C15H19N3O5/c1-2-23-15(20)17-7-5-12(6-8-17)16-10-11-9-13(18(21)22)3-4-14(11)19/h3-4,9-10,12,19H,2,5-8H2,1H3/p-1/b16-10+.
What are the key properties of 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate?
2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate has a molecular weight of 320.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7611658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).