dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol

C11H8Cl2N3O3Ti- — CID 59235478

IUPACdichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol
SMILESCl[Ti]Cl.O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc[n-]2)c1
InChIInChI=1S/C11H8N3O3.2ClH.Ti/c15-11-4-3-9(14(16)17)6-10(11)13-7-8-2-1-5-12-8;;;/h1-7H,(H-,12,13,15);2*1H;/q-1;;;+2/p-2
InChIKeyUFKCZHQSVNRACI-UHFFFAOYSA-L
MW348.98 g/mol
LogP3.38
Rot. Bonds3

About dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol

dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol (PubChem CID 59235478) has the molecular formula C11H8Cl2N3O3Ti- and a molecular weight of 348.98 g/mol. Its IUPAC name is dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol.

Molecular Properties

Compound Namedichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol
PubChem CID59235478
Molecular FormulaC11H8Cl2N3O3Ti-
Molecular Weight348.98 g/mol
Exact Mass347.94
IUPAC Namedichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol
SMILESCl[Ti]Cl.O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc[n-]2)c1
InChIInChI=1S/C11H8N3O3.2ClH.Ti/c15-11-4-3-9(14(16)17)6-10(11)13-7-8-2-1-5-12-8;;;/h1-7H,(H-,12,13,15);2*1H;/q-1;;;+2/p-2
InChIKeyUFKCZHQSVNRACI-UHFFFAOYSA-L
XLogP3.38
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.98
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
2-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]-4-nitrophenol
CID 54122330
2-(methylideneamino)-4-nitrophenol
CID 153394573
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
2-[(2-hydroxy-5-nitrophenyl)iminomethyl]-3,5-dimethoxyphenol
CID 135963051
4-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 171981355
2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-4-phenylphenol
CID 6245849

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol?
The IUPAC name of dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol (CID 59235478) is dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol.
What is the SMILES notation for dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol?
The canonical SMILES for dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol is Cl[Ti]Cl.O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc[n-]2)c1.
What is the InChIKey of dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol?
The InChIKey is UFKCZHQSVNRACI-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N3O3.2ClH.Ti/c15-11-4-3-9(14(16)17)6-10(11)13-7-8-2-1-5-12-8;;;/h1-7H,(H-,12,13,15);2*1H;/q-1;;;+2/p-2.
What are the key properties of dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol?
dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol has a molecular weight of 348.98 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;4-nitro-2-(pyrrol-1-id-2-ylmethylideneamino)phenol is sourced from PubChem (CID 59235478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).