N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide

C11H16BrN3O4 — CID 114151305

IUPACN-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCOCC(CCBr)NC(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C11H16BrN3O4/c1-14-9(3-4-10(14)15(17)18)11(16)13-8(5-6-12)7-19-2/h3-4,8H,5-7H2,1-2H3,(H,13,16)
InChIKeyRXDVMURGTYMSML-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.46
Rot. Bonds7

About N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide

N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 114151305) has the molecular formula C11H16BrN3O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID114151305
Molecular FormulaC11H16BrN3O4
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCOCC(CCBr)NC(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C11H16BrN3O4/c1-14-9(3-4-10(14)15(17)18)11(16)13-8(5-6-12)7-19-2/h3-4,8H,5-7H2,1-2H3,(H,13,16)
InChIKeyRXDVMURGTYMSML-UHFFFAOYSA-N
XLogP1.46
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
CID 106156043
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 103712515
N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106156113
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 114006341
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 80658740
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 43394110
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 114151305) is N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide is COCC(CCBr)NC(=O)c1ccc([N+](=O)[O-])n1C.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is RXDVMURGTYMSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4/c1-14-9(3-4-10(14)15(17)18)11(16)13-8(5-6-12)7-19-2/h3-4,8H,5-7H2,1-2H3,(H,13,16).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 334.17 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 114151305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).