2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol

C19H12N4O4 — CID 171978560

IUPAC2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccnc4)nc3c2)c1O
InChIInChI=1S/C19H12N4O4/c24-18-12(3-1-5-16(18)23(25)26)11-21-14-6-7-17-15(9-14)22-19(27-17)13-4-2-8-20-10-13/h1-11,24H/b21-11+
InChIKeyJRVKROJOTULVCD-SRZZPIQSSA-N
MW360.33 g/mol
LogP4.25
Rot. Bonds4

About 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol

2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol (PubChem CID 171978560) has the molecular formula C19H12N4O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
PubChem CID171978560
Molecular FormulaC19H12N4O4
Molecular Weight360.33 g/mol
Exact Mass360.09
IUPAC Name2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccnc4)nc3c2)c1O
InChIInChI=1S/C19H12N4O4/c24-18-12(3-1-5-16(18)23(25)26)11-21-14-6-7-17-15(9-14)22-19(27-17)13-4-2-8-20-10-13/h1-11,24H/b21-11+
InChIKeyJRVKROJOTULVCD-SRZZPIQSSA-N
XLogP4.25
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2,4-dichloro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 135721927
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
CID 7452517
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
CID 7035727
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 4569021

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
The IUPAC name of 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol (CID 171978560) is 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol is O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccnc4)nc3c2)c1O.
What is the InChIKey of 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
The InChIKey is JRVKROJOTULVCD-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H12N4O4/c24-18-12(3-1-5-16(18)23(25)26)11-21-14-6-7-17-15(9-14)22-19(27-17)13-4-2-8-20-10-13/h1-11,24H/b21-11+.
What are the key properties of 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol has a molecular weight of 360.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol is sourced from PubChem (CID 171978560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).