(1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride

C11H6ClN5O3 — CID 87266478

IUPAC(1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride
SMILESN#Cc1cc(/C(Cl)=N/O)ccc1-n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H6ClN5O3/c12-11(15-18)7-1-2-10(8(3-7)4-13)16-6-9(5-14-16)17(19)20/h1-3,5-6,18H/b15-11-
InChIKeyVSGAJCWRHZAICZ-PTNGSMBKSA-N
MW291.65 g/mol
LogP2.03
Rot. Bonds3

About (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride

(1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride (PubChem CID 87266478) has the molecular formula C11H6ClN5O3 and a molecular weight of 291.65 g/mol. Its IUPAC name is (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride.

Molecular Properties

Compound Name(1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride
PubChem CID87266478
Molecular FormulaC11H6ClN5O3
Molecular Weight291.65 g/mol
Exact Mass291.02
IUPAC Name(1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride
SMILESN#Cc1cc(/C(Cl)=N/O)ccc1-n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H6ClN5O3/c12-11(15-18)7-1-2-10(8(3-7)4-13)16-6-9(5-14-16)17(19)20/h1-3,5-6,18H/b15-11-
InChIKeyVSGAJCWRHZAICZ-PTNGSMBKSA-N
XLogP2.03
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.65
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde
CID 54909354
2-[2-(4-nitropyrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609797
5-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 12602756
5-chloro-2-(4-nitropyrazol-1-yl)pyrimidine
CID 71974226
4-methyl-2-(4-nitropyrazol-1-yl)benzoic acid
CID 55107284
4-nitro-1-phenylpyrazole
CID 2755894
4-(4-bromopyrazol-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 55037069
2-cyano-4-nitrophenolate
CID 15373227
(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride
CID 23159814
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile
CID 114063830
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
CID 54910621

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride?
The IUPAC name of (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride (CID 87266478) is (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride.
What is the SMILES notation for (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride?
The canonical SMILES for (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride is N#Cc1cc(/C(Cl)=N/O)ccc1-n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride?
The InChIKey is VSGAJCWRHZAICZ-PTNGSMBKSA-N. The full InChI is InChI=1S/C11H6ClN5O3/c12-11(15-18)7-1-2-10(8(3-7)4-13)16-6-9(5-14-16)17(19)20/h1-3,5-6,18H/b15-11-.
What are the key properties of (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride?
(1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride has a molecular weight of 291.65 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-cyano-N-hydroxy-4-(4-nitropyrazol-1-yl)benzenecarboximidoyl chloride is sourced from PubChem (CID 87266478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).