[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride

C12H19ClN4O3 — CID 119544028

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1.Cl
InChIInChI=1S/C12H18N4O3.ClH/c1-13-8-9-4-6-15(7-5-9)12(17)10-2-3-11(14-10)16(18)19;/h2-3,9,13-14H,4-8H2,1H3;1H
InChIKeyBNMZRRPCWAFZBA-UHFFFAOYSA-N
MW302.76 g/mol
LogP1.42
Rot. Bonds4

About [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride

[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (PubChem CID 119544028) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
PubChem CID119544028
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1.Cl
InChIInChI=1S/C12H18N4O3.ClH/c1-13-8-9-4-6-15(7-5-9)12(17)10-2-3-11(14-10)16(18)19;/h2-3,9,13-14H,4-8H2,1H3;1H
InChIKeyBNMZRRPCWAFZBA-UHFFFAOYSA-N
XLogP1.42
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 119561108
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
[3-(bromomethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80666805
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 55216874
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 119544034
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (CID 119544028) is [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is CNCC1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The InChIKey is BNMZRRPCWAFZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3.ClH/c1-13-8-9-4-6-15(7-5-9)12(17)10-2-3-11(14-10)16(18)19;/h2-3,9,13-14H,4-8H2,1H3;1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119544028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).