N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide

C17H14ClN3O3 — CID 135221534

IUPACN-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide
SMILESCOc1cc(Cl)c(C#N)cc1-c1cccc(C(=O)N(N)C(C)=O)c1
InChIInChI=1S/C17H14ClN3O3/c1-10(22)21(20)17(23)12-5-3-4-11(6-12)14-7-13(9-19)15(18)8-16(14)24-2/h3-8H,20H2,1-2H3
InChIKeySXCSITLJASMMBB-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.75
Rot. Bonds3

About N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide

N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide (PubChem CID 135221534) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide.

Molecular Properties

Compound NameN-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide
PubChem CID135221534
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC NameN-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide
SMILESCOc1cc(Cl)c(C#N)cc1-c1cccc(C(=O)N(N)C(C)=O)c1
InChIInChI=1S/C17H14ClN3O3/c1-10(22)21(20)17(23)12-5-3-4-11(6-12)14-7-13(9-19)15(18)8-16(14)24-2/h3-8H,20H2,1-2H3
InChIKeySXCSITLJASMMBB-UHFFFAOYSA-N
XLogP2.75
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide?
The IUPAC name of N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide (CID 135221534) is N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide.
What is the SMILES notation for N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide?
The canonical SMILES for N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide is COc1cc(Cl)c(C#N)cc1-c1cccc(C(=O)N(N)C(C)=O)c1.
What is the InChIKey of N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide?
The InChIKey is SXCSITLJASMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-10(22)21(20)17(23)12-5-3-4-11(6-12)14-7-13(9-19)15(18)8-16(14)24-2/h3-8H,20H2,1-2H3.
What are the key properties of N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide?
N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide has a molecular weight of 343.77 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-(4-chloro-5-cyano-2-methoxyphenyl)benzohydrazide is sourced from PubChem (CID 135221534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).