N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide

C9H12BrN3O3 — CID 80658740

IUPACN-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
SMILESCN(CCBr)C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C9H12BrN3O3/c1-11(6-5-10)9(14)7-3-4-8(12(7)2)13(15)16/h3-4H,5-6H2,1-2H3
InChIKeyWLHGWKAGSUIVKH-UHFFFAOYSA-N
MW290.12 g/mol
LogP1.40
Rot. Bonds4

About N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide

N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide (PubChem CID 80658740) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
PubChem CID80658740
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC NameN-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
SMILESCN(CCBr)C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C9H12BrN3O3/c1-11(6-5-10)9(14)7-3-4-8(12(7)2)13(15)16/h3-4H,5-6H2,1-2H3
InChIKeyWLHGWKAGSUIVKH-UHFFFAOYSA-N
XLogP1.40
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 51.40
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

N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 80661885
N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 102684366
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 102634739
4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66235723
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 114151305
[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80670170
[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80660684
N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 107322327

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide (CID 80658740) is N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide is CN(CCBr)C(=O)c1ccc([N+](=O)[O-])n1C.
What is the InChIKey of N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
The InChIKey is WLHGWKAGSUIVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-11(6-5-10)9(14)7-3-4-8(12(7)2)13(15)16/h3-4H,5-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide has a molecular weight of 290.12 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 80658740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).