(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

C14H20N4O3 — CID 63259688

IUPAC(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C14H20N4O3/c19-14(13-8-11(9-16-13)18(20)21)17-6-3-10(4-7-17)12-2-1-5-15-12/h8-10,12,15-16H,1-7H2
InChIKeyXWRIJZPNDUWUDU-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.53
Rot. Bonds3

About (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 63259688) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID63259688
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C14H20N4O3/c19-14(13-8-11(9-16-13)18(20)21)17-6-3-10(4-7-17)12-2-1-5-15-12/h8-10,12,15-16H,1-7H2
InChIKeyXWRIJZPNDUWUDU-UHFFFAOYSA-N
XLogP1.53
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.53
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

(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999420
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119516709
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999434
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
5-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)-1H-pyrazin-2-one
CID 63259107
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 80661294
(4-hydroxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259419

Frequently Asked Questions

What is the IUPAC name of (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 63259688) is (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is O=C(c1cc([N+](=O)[O-])c[nH]1)N1CCC(C2CCCN2)CC1.
What is the InChIKey of (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is XWRIJZPNDUWUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-14(13-8-11(9-16-13)18(20)21)17-6-3-10(4-7-17)12-2-1-5-15-12/h8-10,12,15-16H,1-7H2.
What are the key properties of (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 63259688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).