N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide

C14H11N3O5 — CID 135403143

IUPACN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C/c1cccc(O)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O5/c18-12-3-1-2-10(13(12)19)8-15-16-14(20)9-4-6-11(7-5-9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+
InChIKeyZNYMRMQQOUWAMT-OVCLIPMQSA-N
MW301.26 g/mol
LogP1.77
Rot. Bonds4

About N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 135403143) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID135403143
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C/c1cccc(O)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O5/c18-12-3-1-2-10(13(12)19)8-15-16-14(20)9-4-6-11(7-5-9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+
InChIKeyZNYMRMQQOUWAMT-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_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide (CID 135403143) is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide is O=C(N/N=C/c1cccc(O)c1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is ZNYMRMQQOUWAMT-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-12-3-1-2-10(13(12)19)8-15-16-14(20)9-4-6-11(7-5-9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+.
What are the key properties of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-4-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)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 135403143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).