5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide

C8H7N3O3 — CID 61068795

IUPAC5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
SMILESC#CCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H7N3O3/c1-2-5-9-8(12)6-3-4-7(10-6)11(13)14/h1,3-4,10H,5H2,(H,9,12)
InChIKeyMPUITMUOQLJWGM-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.29
Rot. Bonds3

About 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide

5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide (PubChem CID 61068795) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
PubChem CID61068795
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
SMILESC#CCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H7N3O3/c1-2-5-9-8(12)6-3-4-7(10-6)11(13)14/h1,3-4,10H,5H2,(H,9,12)
InChIKeyMPUITMUOQLJWGM-UHFFFAOYSA-N
XLogP0.29
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.29
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

N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-(2-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 65119424
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
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

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide (CID 61068795) is 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide is C#CCNC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
The InChIKey is MPUITMUOQLJWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-2-5-9-8(12)6-3-4-7(10-6)11(13)14/h1,3-4,10H,5H2,(H,9,12).
What are the key properties of 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide has a molecular weight of 193.16 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 61068795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).