2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile

C11H6ClN3O3 — CID 168550494

IUPAC2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C11H6ClN3O3/c12-4-9-3-10(15(17)18)2-8(11(9)16)1-7(5-13)6-14/h1-3,16H,4H2
InChIKeyTZVUPDBPQQSCLG-UHFFFAOYSA-N
MW263.64 g/mol
LogP2.47
Rot. Bonds3

About 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile

2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile (PubChem CID 168550494) has the molecular formula C11H6ClN3O3 and a molecular weight of 263.64 g/mol. Its IUPAC name is 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
PubChem CID168550494
Molecular FormulaC11H6ClN3O3
Molecular Weight263.64 g/mol
Exact Mass263.01
IUPAC Name2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C11H6ClN3O3/c12-4-9-3-10(15(17)18)2-8(11(9)16)1-7(5-13)6-14/h1-3,16H,4H2
InChIKeyTZVUPDBPQQSCLG-UHFFFAOYSA-N
XLogP2.47
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylideneamino]guanidine
CID 168591168
2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
CID 4539189
3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
CID 171019663
2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571635
2-(chloromethyl)-6-iodo-4-nitrobenzonitrile
CID 171020083
(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 126349843
2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride
CID 170874615
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57170707
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
CID 171019978

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile (CID 168550494) is 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc([N+](=O)[O-])cc(CCl)c1O.
What is the InChIKey of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile?
The InChIKey is TZVUPDBPQQSCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O3/c12-4-9-3-10(15(17)18)2-8(11(9)16)1-7(5-13)6-14/h1-3,16H,4H2.
What are the key properties of 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile?
2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile has a molecular weight of 263.64 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile is sourced from PubChem (CID 168550494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).