N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide

C14H11N3O6 — CID 136664184

IUPACN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
SMILESO=C(N/N=C\c1ccc(O)c(O)c1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H11N3O6/c18-11-4-2-9(17(22)23)6-10(11)14(21)16-15-7-8-1-3-12(19)13(20)5-8/h1-7,18-20H,(H,16,21)/b15-7-
InChIKeyHYEGUZZXSOCIHN-CHHVJCJISA-N
MW317.26 g/mol
LogP1.48
Rot. Bonds4

About N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide (PubChem CID 136664184) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
PubChem CID136664184
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
SMILESO=C(N/N=C\c1ccc(O)c(O)c1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H11N3O6/c18-11-4-2-9(17(22)23)6-10(11)14(21)16-15-7-8-1-3-12(19)13(20)5-8/h1-7,18-20H,(H,16,21)/b15-7-
InChIKeyHYEGUZZXSOCIHN-CHHVJCJISA-N
XLogP1.48
TPSA145.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 137170315
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136844887
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126061280
2-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 6265393
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
3-hydroxy-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 146510329
3-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3101754

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
The IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide (CID 136664184) is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
The canonical SMILES for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide is O=C(N/N=C\c1ccc(O)c(O)c1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
The InChIKey is HYEGUZZXSOCIHN-CHHVJCJISA-N. The full InChI is InChI=1S/C14H11N3O6/c18-11-4-2-9(17(22)23)6-10(11)14(21)16-15-7-8-1-3-12(19)13(20)5-8/h1-7,18-20H,(H,16,21)/b15-7-.
What are the key properties of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide has a molecular weight of 317.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 136664184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).