N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide

C16H12BrN5O3 — CID 46934923

IUPACN-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C16H12BrN5O3/c17-13-3-1-2-11(6-13)8-18-20-16(23)10-21-15-5-4-14(22(24)25)7-12(15)9-19-21/h1-9H,10H2,(H,20,23)/b18-8+
InChIKeyOBJLWRYYZHGAMA-QGMBQPNBSA-N
MW402.21 g/mol
LogP2.86
Rot. Bonds5

About N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide

N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide (PubChem CID 46934923) has the molecular formula C16H12BrN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
PubChem CID46934923
Molecular FormulaC16H12BrN5O3
Molecular Weight402.21 g/mol
Exact Mass401.01
IUPAC NameN-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C16H12BrN5O3/c17-13-3-1-2-11(6-13)8-18-20-16(23)10-21-15-5-4-14(22(24)25)7-12(15)9-19-21/h1-9H,10H2,(H,20,23)/b18-8+
InChIKeyOBJLWRYYZHGAMA-QGMBQPNBSA-N
XLogP2.86
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide (CID 46934923) is N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide is O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1cccc(Br)c1.
What is the InChIKey of N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The InChIKey is OBJLWRYYZHGAMA-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12BrN5O3/c17-13-3-1-2-11(6-13)8-18-20-16(23)10-21-15-5-4-14(22(24)25)7-12(15)9-19-21/h1-9H,10H2,(H,20,23)/b18-8+.
What are the key properties of N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide has a molecular weight of 402.21 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 46934923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).