5-nitro-1H-pyrrole-2-carbonyl isothiocyanate

C6H3N3O3S — CID 43514666

IUPAC5-nitro-1H-pyrrole-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H3N3O3S/c10-6(7-3-13)4-1-2-5(8-4)9(11)12/h1-2,8H
InChIKeyNYDYBWNJZXBTHR-UHFFFAOYSA-N
MW197.18 g/mol
LogP1.17
Rot. Bonds2

About 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate

5-nitro-1H-pyrrole-2-carbonyl isothiocyanate (PubChem CID 43514666) has the molecular formula C6H3N3O3S and a molecular weight of 197.18 g/mol. Its IUPAC name is 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate.

Molecular Properties

Compound Name5-nitro-1H-pyrrole-2-carbonyl isothiocyanate
PubChem CID43514666
Molecular FormulaC6H3N3O3S
Molecular Weight197.18 g/mol
Exact Mass196.99
IUPAC Name5-nitro-1H-pyrrole-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H3N3O3S/c10-6(7-3-13)4-1-2-5(8-4)9(11)12/h1-2,8H
InChIKeyNYDYBWNJZXBTHR-UHFFFAOYSA-N
XLogP1.17
TPSA88.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
2-chloro-5-nitrobenzoyl isothiocyanate
CID 15740293
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305
N-(2-hydroxyethyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 60961648
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
2-(6-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 130883026
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate
CID 166130159
N-(azetidin-3-yl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 66184997

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate?
The IUPAC name of 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate (CID 43514666) is 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate.
What is the SMILES notation for 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate?
The canonical SMILES for 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate is O=C(N=C=S)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate?
The InChIKey is NYDYBWNJZXBTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O3S/c10-6(7-3-13)4-1-2-5(8-4)9(11)12/h1-2,8H.
What are the key properties of 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate?
5-nitro-1H-pyrrole-2-carbonyl isothiocyanate has a molecular weight of 197.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-pyrrole-2-carbonyl isothiocyanate is sourced from PubChem (CID 43514666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).