(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone

C10H12BrN3O3 — CID 80677707

IUPAC(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(Br)C1
InChIInChI=1S/C10H12BrN3O3/c1-12-6-8(14(16)17)4-9(12)10(15)13-3-2-7(11)5-13/h4,6-7H,2-3,5H2,1H3
InChIKeyOIAQZUZNMLMEKU-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.54
Rot. Bonds2

About (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone

(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone (PubChem CID 80677707) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
PubChem CID80677707
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(Br)C1
InChIInChI=1S/C10H12BrN3O3/c1-12-6-8(14(16)17)4-9(12)10(15)13-3-2-7(11)5-13/h4,6-7H,2-3,5H2,1H3
InChIKeyOIAQZUZNMLMEKU-UHFFFAOYSA-N
XLogP1.54
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
CID 9317115
methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate
CID 78926914
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
[(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-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80676222
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 102958849
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79873694
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone (CID 80677707) is (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone is Cn1cc([N+](=O)[O-])cc1C(=O)N1CCC(Br)C1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
The InChIKey is OIAQZUZNMLMEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-12-6-8(14(16)17)4-9(12)10(15)13-3-2-7(11)5-13/h4,6-7H,2-3,5H2,1H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone has a molecular weight of 302.13 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 80677707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).