2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol

C11H8Cl2N4O3 — CID 136728450

IUPAC2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol
SMILESCc1cc([N+](=O)[O-])nn1/N=C\c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H8Cl2N4O3/c1-6-2-10(17(19)20)15-16(6)14-5-7-3-8(12)4-9(13)11(7)18/h2-5,18H,1H3/b14-5-
InChIKeyJLTCAGSMNQPHCF-RZNTYIFUSA-N
MW315.12 g/mol
LogP2.99
Rot. Bonds3

About 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol

2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol (PubChem CID 136728450) has the molecular formula C11H8Cl2N4O3 and a molecular weight of 315.12 g/mol. Its IUPAC name is 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol
PubChem CID136728450
Molecular FormulaC11H8Cl2N4O3
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC Name2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol
SMILESCc1cc([N+](=O)[O-])nn1/N=C\c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H8Cl2N4O3/c1-6-2-10(17(19)20)15-16(6)14-5-7-3-8(12)4-9(13)11(7)18/h2-5,18H,1H3/b14-5-
InChIKeyJLTCAGSMNQPHCF-RZNTYIFUSA-N
XLogP2.99
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol (CID 136728450) is 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol is Cc1cc([N+](=O)[O-])nn1/N=C\c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol?
The InChIKey is JLTCAGSMNQPHCF-RZNTYIFUSA-N. The full InChI is InChI=1S/C11H8Cl2N4O3/c1-6-2-10(17(19)20)15-16(6)14-5-7-3-8(12)4-9(13)11(7)18/h2-5,18H,1H3/b14-5-.
What are the key properties of 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol?
2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol has a molecular weight of 315.12 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(Z)-(5-methyl-3-nitropyrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 136728450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).