1-anilinoethanolate;zirconium(3+);dichloride

C8H10Cl2NOZr — CID 174375257

IUPAC1-anilinoethanolate;zirconium(3+);dichloride
SMILESCC([O-])Nc1ccccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C8H10NO.2ClH.Zr/c1-7(10)9-8-5-3-2-4-6-8;;;/h2-7,9H,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyMVLOQOINLFWRBC-UHFFFAOYSA-L
MW298.30 g/mol
LogP-5.19
Rot. Bonds2

About 1-anilinoethanolate;zirconium(3+);dichloride

1-anilinoethanolate;zirconium(3+);dichloride (PubChem CID 174375257) has the molecular formula C8H10Cl2NOZr and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-anilinoethanolate;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-anilinoethanolate;zirconium(3+);dichloride
PubChem CID174375257
Molecular FormulaC8H10Cl2NOZr
Molecular Weight298.30 g/mol
Exact Mass295.92
IUPAC Name1-anilinoethanolate;zirconium(3+);dichloride
SMILESCC([O-])Nc1ccccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C8H10NO.2ClH.Zr/c1-7(10)9-8-5-3-2-4-6-8;;;/h2-7,9H,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyMVLOQOINLFWRBC-UHFFFAOYSA-L
XLogP-5.19
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-5.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N-methyl-1-N'-phenylethane-1,1-diamine
CID 88759522
1-anilinoethanol;hydrate
CID 173450384
2-anilinopropanoate
CID 19754798
(2R)-2-anilinopropanoate
CID 6946450
3-anilinobutan-2-ol
CID 13494330
N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline
CID 170589849
N-[1-(4-methyl-3-pyridinyl)ethyl]aniline
CID 115888646
CID 11182584
CID 11182584
N-(1-phenoxyethyl)aniline
CID 21395897
2-anilinopropanoic acid;hydrochloride
CID 19096756
N-(1-cyclopropyl-2-methylpropyl)aniline
CID 115729363
2-methyl-3-N-phenylbutane-2,3-diamine
CID 68860304

Frequently Asked Questions

What is the IUPAC name of 1-anilinoethanolate;zirconium(3+);dichloride?
The IUPAC name of 1-anilinoethanolate;zirconium(3+);dichloride (CID 174375257) is 1-anilinoethanolate;zirconium(3+);dichloride.
What is the SMILES notation for 1-anilinoethanolate;zirconium(3+);dichloride?
The canonical SMILES for 1-anilinoethanolate;zirconium(3+);dichloride is CC([O-])Nc1ccccc1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-anilinoethanolate;zirconium(3+);dichloride?
The InChIKey is MVLOQOINLFWRBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10NO.2ClH.Zr/c1-7(10)9-8-5-3-2-4-6-8;;;/h2-7,9H,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-anilinoethanolate;zirconium(3+);dichloride?
1-anilinoethanolate;zirconium(3+);dichloride has a molecular weight of 298.30 g/mol, XLogP of -5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilinoethanolate;zirconium(3+);dichloride is sourced from PubChem (CID 174375257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).