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

C11H16ClN3O3 — CID 113376718

IUPACN-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCC(Cl)CC(C)NC(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C11H16ClN3O3/c1-7(12)6-8(2)13-11(16)9-4-5-10(14(9)3)15(17)18/h4-5,7-8H,6H2,1-3H3,(H,13,16)
InChIKeyMCIDUOZXEVAHRZ-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.07
Rot. Bonds5

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

N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 113376718) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID113376718
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC NameN-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCC(Cl)CC(C)NC(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C11H16ClN3O3/c1-7(12)6-8(2)13-11(16)9-4-5-10(14(9)3)15(17)18/h4-5,7-8H,6H2,1-3H3,(H,13,16)
InChIKeyMCIDUOZXEVAHRZ-UHFFFAOYSA-N
XLogP2.07
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 114151305
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 43394110
2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 114006341
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 106367377
N-butan-2-yl-1,5-dimethylpyrrole-2-carboxamide
CID 42930410
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233
1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 80658740
3-methyl-5-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43417371
N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 60714275

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 113376718) is N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide is CC(Cl)CC(C)NC(=O)c1ccc([N+](=O)[O-])n1C.
What is the InChIKey of N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is MCIDUOZXEVAHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-7(12)6-8(2)13-11(16)9-4-5-10(14(9)3)15(17)18/h4-5,7-8H,6H2,1-3H3,(H,13,16).
What are the key properties of N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 273.72 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 113376718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).