1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride

C12H19ClN4O3 — CID 120600064

IUPAC1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2ccc([N+](=O)[O-])n2C)CCN1.Cl
InChIInChI=1S/C12H18N4O3.ClH/c1-8-7-9(5-6-13-8)14-12(17)10-3-4-11(15(10)2)16(18)19;/h3-4,8-9,13H,5-7H2,1-2H3,(H,14,17);1H
InChIKeyKYOHIAOSTACOFX-UHFFFAOYSA-N
MW302.76 g/mol
LogP1.23
Rot. Bonds3

About 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride

1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride (PubChem CID 120600064) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride
PubChem CID120600064
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2ccc([N+](=O)[O-])n2C)CCN1.Cl
InChIInChI=1S/C12H18N4O3.ClH/c1-8-7-9(5-6-13-8)14-12(17)10-3-4-11(15(10)2)16(18)19;/h3-4,8-9,13H,5-7H2,1-2H3,(H,14,17);1H
InChIKeyKYOHIAOSTACOFX-UHFFFAOYSA-N
XLogP1.23
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-nitro-N-(6-oxopiperidin-3-yl)pyrrole-2-carboxamide
CID 62896423
N-(2-methylpiperidin-4-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 120600819
N-(2-methylpiperidin-4-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 106995308
2-methyl-N-(2-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 106995091
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042
3-methyl-N-(2-methylpiperidin-4-yl)-4-nitrobenzamide;hydrochloride
CID 120601410
N-(2-methylpiperidin-4-yl)-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 120598419
4-acetyl-N-(2-methylpiperidin-4-yl)benzamide
CID 120601544
2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide
CID 106995174
5-methoxy-N-(2-methylpiperidin-4-yl)-2-nitrobenzamide;hydrochloride
CID 120601078
N-(2-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 120600756
N-(2-methylpiperidin-4-yl)-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 120599281

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride (CID 120600064) is 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride is CC1CC(NC(=O)c2ccc([N+](=O)[O-])n2C)CCN1.Cl.
What is the InChIKey of 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride?
The InChIKey is KYOHIAOSTACOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3.ClH/c1-8-7-9(5-6-13-8)14-12(17)10-3-4-11(15(10)2)16(18)19;/h3-4,8-9,13H,5-7H2,1-2H3,(H,14,17);1H.
What are the key properties of 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride?
1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methylpiperidin-4-yl)-5-nitropyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120600064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).