3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one

C16H10N2O5 — CID 4868617

IUPAC3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one
SMILESO=c1oc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C16H10N2O5/c19-15-13-4-2-1-3-12(13)14(16(20)23-15)9-17-10-5-7-11(8-6-10)18(21)22/h1-9,20H/b17-9+
InChIKeyTVUHBUBCZHHLJR-RQZCQDPDSA-N
MW310.27 g/mol
LogP3.16
Rot. Bonds3

About 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one

3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one (PubChem CID 4868617) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one
PubChem CID4868617
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one
SMILESO=c1oc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C16H10N2O5/c19-15-13-4-2-1-3-12(13)14(16(20)23-15)9-17-10-5-7-11(8-6-10)18(21)22/h1-9,20H/b17-9+
InChIKeyTVUHBUBCZHHLJR-RQZCQDPDSA-N
XLogP3.16
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one
CID 4197309
2-[(4-nitrophenyl)iminomethyl]naphthalen-1-ol
CID 135885630
4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one
CID 4560546
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
CID 135403431
N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
CID 15466499
2-[4-[(4-nitrophenyl)methylideneamino]phenyl]chromen-4-one
CID 10044638
4-[(4-bromophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 5006778
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
1-[4-[[5-hydroxy-2-(4-nitrophenyl)-1,3-oxazol-4-yl]methylideneamino]phenyl]ethanone
CID 4109891
(4-nitrophenyl)-phenyldiazene
CID 17222

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one?
The IUPAC name of 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one (CID 4868617) is 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one.
What is the SMILES notation for 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one?
The canonical SMILES for 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one is O=c1oc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one?
The InChIKey is TVUHBUBCZHHLJR-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-15-13-4-2-1-3-12(13)14(16(20)23-15)9-17-10-5-7-11(8-6-10)18(21)22/h1-9,20H/b17-9+.
What are the key properties of 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one?
3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one has a molecular weight of 310.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one is sourced from PubChem (CID 4868617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).