[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone

C12H18N4O3 — CID 55216874

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1
InChIInChI=1S/C12H18N4O3/c1-8(13)9-4-6-15(7-5-9)12(17)10-2-3-11(14-10)16(18)19/h2-3,8-9,14H,4-7,13H2,1H3
InChIKeyNRRBRDDPCMCKEB-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.12
Rot. Bonds3

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

[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 55216874) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
PubChem CID55216874
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1
InChIInChI=1S/C12H18N4O3/c1-8(13)9-4-6-15(7-5-9)12(17)10-2-3-11(14-10)16(18)19/h2-3,8-9,14H,4-7,13H2,1H3
InChIKeyNRRBRDDPCMCKEB-UHFFFAOYSA-N
XLogP1.12
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.12
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
[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119516709
[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119544028
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
[3-(bromomethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80666805
[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 93084226
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone (CID 55216874) is [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone is CC(N)C1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is NRRBRDDPCMCKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(13)9-4-6-15(7-5-9)12(17)10-2-3-11(14-10)16(18)19/h2-3,8-9,14H,4-7,13H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 266.30 g/mol, XLogP of 1.12, 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]-(5-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 55216874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).