[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate

C14H10N2O5 — CID 904047

IUPAC[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate
SMILESO=C(ON=Cc1ccc(O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5/c17-13-6-4-10(5-7-13)9-15-21-14(18)11-2-1-3-12(8-11)16(19)20/h1-9,17H
InChIKeyDFXCQVIIRJTQGU-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.49
Rot. Bonds4

About [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate

[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate (PubChem CID 904047) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate
PubChem CID904047
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate
SMILESO=C(ON=Cc1ccc(O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5/c17-13-6-4-10(5-7-13)9-15-21-14(18)11-2-1-3-12(8-11)16(19)20/h1-9,17H
InChIKeyDFXCQVIIRJTQGU-UHFFFAOYSA-N
XLogP2.49
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.49
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 728085
[(Z)-(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 5398323
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[(E)-(3-bromophenyl)methylideneamino] 4-nitrobenzoate
CID 11792048
4-hydroxybenzaldehyde;3-nitrobenzaldehyde
CID 157352105
formyl 3-nitrobenzoate
CID 151361935
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
ethane;methyl 3-nitrobenzoate
CID 166455377
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
ethane;[(E)-(4-hydroxyphenyl)methylideneamino] 4-methoxybenzoate
CID 143594919
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
1-[4-[[(Z)-(3-nitrophenyl)methylideneamino]oxymethyl]phenyl]ethanone
CID 9172281

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate?
The IUPAC name of [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate (CID 904047) is [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate.
What is the SMILES notation for [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate?
The canonical SMILES for [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate is O=C(ON=Cc1ccc(O)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate?
The InChIKey is DFXCQVIIRJTQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-13-6-4-10(5-7-13)9-15-21-14(18)11-2-1-3-12(8-11)16(19)20/h1-9,17H.
What are the key properties of [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate?
[(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate has a molecular weight of 286.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxyphenyl)methylideneamino] 3-nitrobenzoate is sourced from PubChem (CID 904047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).