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

C12H19ClN4O3 — CID 119516709

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.Cl
InChIInChI=1S/C12H18N4O3.ClH/c1-8(13)9-2-4-15(5-3-9)12(17)11-6-10(7-14-11)16(18)19;/h6-9,14H,2-5,13H2,1H3;1H
InChIKeyYRHPZFJPCKLJDE-UHFFFAOYSA-N
MW302.76 g/mol
LogP1.54
Rot. Bonds3

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

[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (PubChem CID 119516709) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
PubChem CID119516709
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.Cl
InChIInChI=1S/C12H18N4O3.ClH/c1-8(13)9-2-4-15(5-3-9)12(17)11-6-10(7-14-11)16(18)19;/h6-9,14H,2-5,13H2,1H3;1H
InChIKeyYRHPZFJPCKLJDE-UHFFFAOYSA-N
XLogP1.54
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.54
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-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 55216874
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259688
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
[4-(1-aminoethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63595151
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
(2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide
CID 95342764
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (CID 119516709) is [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is CC(N)C1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The InChIKey is YRHPZFJPCKLJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3.ClH/c1-8(13)9-2-4-15(5-3-9)12(17)11-6-10(7-14-11)16(18)19;/h6-9,14H,2-5,13H2,1H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119516709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).