4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide

C15H19ClN2O2 — CID 4525468

IUPAC4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide
SMILESCC(=CC(=O)C(C)(C)C)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O2/c1-10(9-13(19)15(2,3)4)17-18-14(20)11-5-7-12(16)8-6-11/h5-9,17H,1-4H3,(H,18,20)
InChIKeyWZWRPCIMFBECIC-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.09
Rot. Bonds4

About 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide

4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide (PubChem CID 4525468) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide
PubChem CID4525468
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide
SMILESCC(=CC(=O)C(C)(C)C)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O2/c1-10(9-13(19)15(2,3)4)17-18-14(20)11-5-7-12(16)8-6-11/h5-9,17H,1-4H3,(H,18,20)
InChIKeyWZWRPCIMFBECIC-UHFFFAOYSA-N
XLogP3.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N'-acetyl-4-chlorobenzohydrazide
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1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)urea
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N-[4-[[(4-chlorophenyl)carbamoylamino]carbamoyl]phenyl]acetamide
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methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate
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N-acetyl-4-chlorobenzamide
CID 11735747

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide?
The IUPAC name of 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide (CID 4525468) is 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide.
What is the SMILES notation for 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide?
The canonical SMILES for 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide is CC(=CC(=O)C(C)(C)C)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide?
The InChIKey is WZWRPCIMFBECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-10(9-13(19)15(2,3)4)17-18-14(20)11-5-7-12(16)8-6-11/h5-9,17H,1-4H3,(H,18,20).
What are the key properties of 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide?
4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide has a molecular weight of 294.78 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide is sourced from PubChem (CID 4525468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).