(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone

C10H15N4O3+ — CID 9317115

IUPAC(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1CC[NH2+]CC1
InChIInChI=1S/C10H14N4O3/c1-12-7-8(14(16)17)6-9(12)10(15)13-4-2-11-3-5-13/h6-7,11H,2-5H2,1H3/p+1
InChIKeySPWHYEFODYMLLN-UHFFFAOYSA-O
MW239.25 g/mol
LogP-1.05
Rot. Bonds2

About (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone

(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone (PubChem CID 9317115) has the molecular formula C10H15N4O3+ and a molecular weight of 239.25 g/mol. Its IUPAC name is (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone.

Molecular Properties

Compound Name(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
PubChem CID9317115
Molecular FormulaC10H15N4O3+
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1CC[NH2+]CC1
InChIInChI=1S/C10H14N4O3/c1-12-7-8(14(16)17)6-9(12)10(15)13-4-2-11-3-5-13/h6-7,11H,2-5H2,1H3/p+1
InChIKeySPWHYEFODYMLLN-UHFFFAOYSA-O
XLogP-1.05
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
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-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate
CID 78926914
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 102680033
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 62469311
2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63793038
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80676222
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
4-nitro-1-sulfanylpyrrole-2-carboxylic acid
CID 154540538

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone?
The IUPAC name of (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone (CID 9317115) is (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone.
What is the SMILES notation for (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone?
The canonical SMILES for (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone is Cn1cc([N+](=O)[O-])cc1C(=O)N1CC[NH2+]CC1.
What is the InChIKey of (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone?
The InChIKey is SPWHYEFODYMLLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N4O3/c1-12-7-8(14(16)17)6-9(12)10(15)13-4-2-11-3-5-13/h6-7,11H,2-5H2,1H3/p+1.
What are the key properties of (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone?
(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone has a molecular weight of 239.25 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone is sourced from PubChem (CID 9317115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).