N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide

C11H13N3O3 — CID 103528951

IUPACN-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
SMILESC#CC(CCC)NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H13N3O3/c1-3-5-8(4-2)12-11(15)9-6-7-10(13-9)14(16)17/h2,6-8,13H,3,5H2,1H3,(H,12,15)
InChIKeyGDHFJRGZXKSGLA-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.45
Rot. Bonds5

About N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide

N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 103528951) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID103528951
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
SMILESC#CC(CCC)NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C11H13N3O3/c1-3-5-8(4-2)12-11(15)9-6-7-10(13-9)14(16)17/h2,6-8,13H,3,5H2,1H3,(H,12,15)
InChIKeyGDHFJRGZXKSGLA-UHFFFAOYSA-N
XLogP1.45
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630230
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305
(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 107822431
5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 81076568
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106182844
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43208890
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide (CID 103528951) is N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide is C#CC(CCC)NC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is GDHFJRGZXKSGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-5-8(4-2)12-11(15)9-6-7-10(13-9)14(16)17/h2,6-8,13H,3,5H2,1H3,(H,12,15).
What are the key properties of N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide?
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 235.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 103528951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).