1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride

C14H18ClN3O6 — CID 70031509

IUPAC1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCN(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O6.ClH/c15-14(21)8-1-3-16(4-2-8)7-12(19)9-5-10(17(22)23)13(20)11(18)6-9;/h5-6,8,18,20H,1-4,7H2,(H2,15,21);1H
InChIKeyNHQRPNBTQOOKHR-UHFFFAOYSA-N
MW359.77 g/mol
LogP0.81
Rot. Bonds5

About 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride

1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 70031509) has the molecular formula C14H18ClN3O6 and a molecular weight of 359.77 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID70031509
Molecular FormulaC14H18ClN3O6
Molecular Weight359.77 g/mol
Exact Mass359.09
IUPAC Name1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCN(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O6.ClH/c15-14(21)8-1-3-16(4-2-8)7-12(19)9-5-10(17(22)23)13(20)11(18)6-9;/h5-6,8,18,20H,1-4,7H2,(H2,15,21);1H
InChIKeyNHQRPNBTQOOKHR-UHFFFAOYSA-N
XLogP0.81
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 11373271
1-[2-(4-hydroxyphenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43228109
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
CID 173252703
1-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43219698
1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
CID 11419166
1-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
CID 82104485
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11750651
1-[2-(4-cyanophenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43228110
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 10186263
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride (CID 70031509) is 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride is Cl.NC(=O)C1CCN(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is NHQRPNBTQOOKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6.ClH/c15-14(21)8-1-3-16(4-2-8)7-12(19)9-5-10(17(22)23)13(20)11(18)6-9;/h5-6,8,18,20H,1-4,7H2,(H2,15,21);1H.
What are the key properties of 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 359.77 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 70031509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).