N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide

C10H14ClN3O3 — CID 107321517

IUPACN-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCCCl)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H14ClN3O3/c11-6-2-1-3-7-12-10(15)8-4-5-9(13-8)14(16)17/h4-5,13H,1-3,6-7H2,(H,12,15)
InChIKeyZSKNRNQZVKSARX-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.06
Rot. Bonds7

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

N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 107321517) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID107321517
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC NameN-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCCCl)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H14ClN3O3/c11-6-2-1-3-7-12-10(15)8-4-5-9(13-8)14(16)17/h4-5,13H,1-3,6-7H2,(H,12,15)
InChIKeyZSKNRNQZVKSARX-UHFFFAOYSA-N
XLogP2.06
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.06
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-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
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-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114295664
2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373287
2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 107321517) is N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCCCCCCl)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is ZSKNRNQZVKSARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c11-6-2-1-3-7-12-10(15)8-4-5-9(13-8)14(16)17/h4-5,13H,1-3,6-7H2,(H,12,15).
What are the key properties of N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 259.69 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 107321517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).