N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C12H10BrN5O4 — CID 2004145

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C12H10BrN5O4/c13-9-1-2-11(19)8(3-9)4-14-16-12(20)7-17-6-10(5-15-17)18(21)22/h1-6,19H,7H2,(H,16,20)
InChIKeyAEDGBZRFIPCLIY-UHFFFAOYSA-N
MW368.15 g/mol
LogP1.41
Rot. Bonds5

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 2004145) has the molecular formula C12H10BrN5O4 and a molecular weight of 368.15 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID2004145
Molecular FormulaC12H10BrN5O4
Molecular Weight368.15 g/mol
Exact Mass366.99
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C12H10BrN5O4/c13-9-1-2-11(19)8(3-9)4-14-16-12(20)7-17-6-10(5-15-17)18(21)22/h1-6,19H,7H2,(H,16,20)
InChIKeyAEDGBZRFIPCLIY-UHFFFAOYSA-N
XLogP1.41
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 2004145) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is AEDGBZRFIPCLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O4/c13-9-1-2-11(19)8(3-9)4-14-16-12(20)7-17-6-10(5-15-17)18(21)22/h1-6,19H,7H2,(H,16,20).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 368.15 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2004145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).