N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide

C14H11N3O5 — CID 135504453

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5/c18-12-5-4-9(6-13(12)19)8-15-16-14(20)10-2-1-3-11(7-10)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+
InChIKeyZXDFXUDRSGQHHY-OVCLIPMQSA-N
MW301.26 g/mol
LogP1.77
Rot. Bonds4

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 135504453) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID135504453
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O5/c18-12-5-4-9(6-13(12)19)8-15-16-14(20)10-2-1-3-11(7-10)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+
InChIKeyZXDFXUDRSGQHHY-OVCLIPMQSA-N
XLogP1.77
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136664184
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-nitrobenzamide
CID 7635577
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
N-[(3-nitrophenyl)methylideneamino]-3-[2-[(3-nitrophenyl)methylidene]hydrazinyl]benzamide
CID 4033932
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide (CID 135504453) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is ZXDFXUDRSGQHHY-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-12-5-4-9(6-13(12)19)8-15-16-14(20)10-2-1-3-11(7-10)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 301.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135504453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).