(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid

C13H15Cl2N3O3 — CID 142618173

IUPAC(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)OC1CCc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C13H15Cl2N3O3/c14-9-4-6-1-2-8(3-7(6)5-10(9)15)21-12(16)11(18-17)13(19)20/h4-5,8,18H,1-3,16-17H2,(H,19,20)/b12-11+
InChIKeyZTUVWLOSNJJIJV-VAWYXSNFSA-N
MW332.19 g/mol
LogP1.54
Rot. Bonds4

About (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid (PubChem CID 142618173) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid
PubChem CID142618173
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)OC1CCc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C13H15Cl2N3O3/c14-9-4-6-1-2-8(3-7(6)5-10(9)15)21-12(16)11(18-17)13(19)20/h4-5,8,18H,1-3,16-17H2,(H,19,20)/b12-11+
InChIKeyZTUVWLOSNJJIJV-VAWYXSNFSA-N
XLogP1.54
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid
CID 142617773
(E)-3-amino-2-hydrazinyl-3-spiro[2.5]octan-6-yloxyprop-2-enoic acid
CID 142618300
(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine
CID 142618099
propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate
CID 142618809
(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid
CID 142618260
[6-(benzhydrylideneamino)-1,2,3,4-tetrahydronaphthalen-2-yl] carbamate
CID 151084605
6,7-dichloro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 150751811
(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid
CID 142617885
5,6-dichloro-2,3-dihydro-1H-indene-1-carboxylic acid
CID 22902102
(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-[(5-phenylpyrazol-1-yl)methyl]pentan-3-ol
CID 142618045
(E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid
CID 142618610
[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] 4-phenyldiazenylbenzoate
CID 92536781

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid (CID 142618173) is (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)OC1CCc2cc(Cl)c(Cl)cc2C1.
What is the InChIKey of (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid?
The InChIKey is ZTUVWLOSNJJIJV-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c14-9-4-6-1-2-8(3-7(6)5-10(9)15)21-12(16)11(18-17)13(19)20/h4-5,8,18H,1-3,16-17H2,(H,19,20)/b12-11+.
What are the key properties of (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid has a molecular weight of 332.19 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 142618173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).