2-chloro-5-nitrobenzoyl isothiocyanate

C8H3ClN2O3S — CID 15740293

IUPAC2-chloro-5-nitrobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H3ClN2O3S/c9-7-2-1-5(11(13)14)3-6(7)8(12)10-4-15/h1-3H
InChIKeyUFKBKTJOHGVXLM-UHFFFAOYSA-N
MW242.64 g/mol
LogP2.49
Rot. Bonds2

About 2-chloro-5-nitrobenzoyl isothiocyanate

2-chloro-5-nitrobenzoyl isothiocyanate (PubChem CID 15740293) has the molecular formula C8H3ClN2O3S and a molecular weight of 242.64 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzoyl isothiocyanate.

Molecular Properties

Compound Name2-chloro-5-nitrobenzoyl isothiocyanate
PubChem CID15740293
Molecular FormulaC8H3ClN2O3S
Molecular Weight242.64 g/mol
Exact Mass241.96
IUPAC Name2-chloro-5-nitrobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H3ClN2O3S/c9-7-2-1-5(11(13)14)3-6(7)8(12)10-4-15/h1-3H
InChIKeyUFKBKTJOHGVXLM-UHFFFAOYSA-N
XLogP2.49
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 52.49
H-Bond Donors ≤ 50
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

CID 161054765
CID 161054765
1-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 157321447
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
bis(4-nitrophthalic acid);zirconium
CID 5176883
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzoyl isothiocyanate?
The IUPAC name of 2-chloro-5-nitrobenzoyl isothiocyanate (CID 15740293) is 2-chloro-5-nitrobenzoyl isothiocyanate.
What is the SMILES notation for 2-chloro-5-nitrobenzoyl isothiocyanate?
The canonical SMILES for 2-chloro-5-nitrobenzoyl isothiocyanate is O=C(N=C=S)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitrobenzoyl isothiocyanate?
The InChIKey is UFKBKTJOHGVXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O3S/c9-7-2-1-5(11(13)14)3-6(7)8(12)10-4-15/h1-3H.
What are the key properties of 2-chloro-5-nitrobenzoyl isothiocyanate?
2-chloro-5-nitrobenzoyl isothiocyanate has a molecular weight of 242.64 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobenzoyl isothiocyanate is sourced from PubChem (CID 15740293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).