3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide

C14H11BrN4O4 — CID 135822183

IUPAC3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide
SMILESNc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN4O4/c15-10-1-2-13(20)9(3-10)7-17-18-14(21)8-4-11(16)6-12(5-8)19(22)23/h1-7,20H,16H2,(H,18,21)/b17-7+
InChIKeyCQSGZSDSUTZAKG-REZTVBANSA-N
MW379.17 g/mol
LogP2.41
Rot. Bonds4

About 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide

3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide (PubChem CID 135822183) has the molecular formula C14H11BrN4O4 and a molecular weight of 379.17 g/mol. Its IUPAC name is 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide
PubChem CID135822183
Molecular FormulaC14H11BrN4O4
Molecular Weight379.17 g/mol
Exact Mass378.00
IUPAC Name3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide
SMILESNc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN4O4/c15-10-1-2-13(20)9(3-10)7-17-18-14(21)8-4-11(16)6-12(5-8)19(22)23/h1-7,20H,16H2,(H,18,21)/b17-7+
InChIKeyCQSGZSDSUTZAKG-REZTVBANSA-N
XLogP2.41
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 135443110
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
CID 39844328
N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090053
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 135683510
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135627954
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752
3-amino-N-[(Z)-(4-anilinophenyl)methylideneamino]-5-nitrobenzamide
CID 9045102
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide?
The IUPAC name of 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide (CID 135822183) is 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide?
The canonical SMILES for 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide is Nc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide?
The InChIKey is CQSGZSDSUTZAKG-REZTVBANSA-N. The full InChI is InChI=1S/C14H11BrN4O4/c15-10-1-2-13(20)9(3-10)7-17-18-14(21)8-4-11(16)6-12(5-8)19(22)23/h1-7,20H,16H2,(H,18,21)/b17-7+.
What are the key properties of 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide?
3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide has a molecular weight of 379.17 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide is sourced from PubChem (CID 135822183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).