2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione

C14H12ClNO3 — CID 134936527

IUPAC2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione
SMILESCC/C(C)=N\OC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO3/c1-3-8(2)16-19-14-11(15)12(17)9-6-4-5-7-10(9)13(14)18/h4-7H,3H2,1-2H3/b16-8-
InChIKeyMAKBZQKOHSXGBK-PXNMLYILSA-N
MW277.71 g/mol
LogP3.32
Rot. Bonds3

About 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione

2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione (PubChem CID 134936527) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione
PubChem CID134936527
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione
SMILESCC/C(C)=N\OC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO3/c1-3-8(2)16-19-14-11(15)12(17)9-6-4-5-7-10(9)13(14)18/h4-7H,3H2,1-2H3/b16-8-
InChIKeyMAKBZQKOHSXGBK-PXNMLYILSA-N
XLogP3.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-3-methoxy-1,4-naphthalenedione
CID 27459
2,3-Bis({[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy})-1,4-dihydronaphthalene-1,4-dione
CID 3982441
2,3-bis[[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
CID 6055013
2,3-Bis{[(2-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)amino]oxy}naphthoquinone
CID 5339806
2,3-Bis{[(3-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)amino]oxy}naphthoquinone
CID 5339586
2-tert-Butoxy-3-chloronaphthalene-1,4-dione
CID 20165702
[(2-Chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
CID 74945115
[(Z)-(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
CID 89173982
3,9a-Dimethylbenzo[f][1,2]benzoxazol-9-one
CID 129043615
2-Chloro-3-trimethylsilyloxynaphthalene-1,4-dione
CID 141706575
2-(3-Methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)benzaldehyde
CID 143618165
2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde
CID 143798297

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione (CID 134936527) is 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione is CC/C(C)=N\OC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione?
The InChIKey is MAKBZQKOHSXGBK-PXNMLYILSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-3-8(2)16-19-14-11(15)12(17)9-6-4-5-7-10(9)13(14)18/h4-7H,3H2,1-2H3/b16-8-.
What are the key properties of 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione?
2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione has a molecular weight of 277.71 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 134936527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).