N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide

C15H17N3O4 — CID 4013981

IUPACN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
SMILESCC1(C)CC(=O)C=C(NNC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H17N3O4/c1-15(2)8-11(7-13(19)9-15)16-17-14(20)10-3-5-12(6-4-10)18(21)22/h3-7,16H,8-9H2,1-2H3,(H,17,20)
InChIKeyNMZAPRWOISSUIJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.10
Rot. Bonds4

About N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide

N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide (PubChem CID 4013981) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
PubChem CID4013981
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC NameN'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
SMILESCC1(C)CC(=O)C=C(NNC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H17N3O4/c1-15(2)8-11(7-13(19)9-15)16-17-14(20)10-3-5-12(6-4-10)18(21)22/h3-7,16H,8-9H2,1-2H3,(H,17,20)
InChIKeyNMZAPRWOISSUIJ-UHFFFAOYSA-N
XLogP2.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3386613
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
CID 788372
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate
CID 56697865
4-nitro-N-trimethylsilylbenzamide
CID 12726300
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
N'-(4-nitrophenyl)pyridine-4-carbohydrazide
CID 21205889
1-methyl-N'-(4-nitrobenzoyl)pyrazole-4-carbohydrazide
CID 9036481
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461

Frequently Asked Questions

What is the IUPAC name of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide?
The IUPAC name of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide (CID 4013981) is N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide.
What is the SMILES notation for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide?
The canonical SMILES for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide is CC1(C)CC(=O)C=C(NNC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide?
The InChIKey is NMZAPRWOISSUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-15(2)8-11(7-13(19)9-15)16-17-14(20)10-3-5-12(6-4-10)18(21)22/h3-7,16H,8-9H2,1-2H3,(H,17,20).
What are the key properties of N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide?
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide has a molecular weight of 303.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide is sourced from PubChem (CID 4013981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).