N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide

C11H16BrN3O3 — CID 107847468

IUPACN-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCCCBr)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H16BrN3O3/c12-7-3-1-2-4-8-13-11(16)9-5-6-10(14-9)15(17)18/h5-6,14H,1-4,7-8H2,(H,13,16)
InChIKeyBOZNLWXBTMBOOE-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.61
Rot. Bonds8

About N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 107847468) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID107847468
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC NameN-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCCCBr)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H16BrN3O3/c12-7-3-1-2-4-8-13-11(16)9-5-6-10(14-9)15(17)18/h5-6,14H,1-4,7-8H2,(H,13,16)
InChIKeyBOZNLWXBTMBOOE-UHFFFAOYSA-N
XLogP2.61
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113274645
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 115701147
N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 63120540
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 107847468) is N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCCCCCCBr)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is BOZNLWXBTMBOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c12-7-3-1-2-4-8-13-11(16)9-5-6-10(14-9)15(17)18/h5-6,14H,1-4,7-8H2,(H,13,16).
What are the key properties of N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 318.17 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 107847468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).