2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

C16H11ClN8O6 — CID 135479854

IUPAC2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H11ClN8O6/c17-12-4-2-1-3-11(12)16-20-22-23(21-16)8-14(26)19-18-7-9-5-10(24(28)29)6-13(15(9)27)25(30)31/h1-7,27H,8H2,(H,19,26)/b18-7+
InChIKeyOJHAUBVDPXEREB-CNHKJKLMSA-N
MW446.77 g/mol
LogP1.67
Rot. Bonds7

About 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (PubChem CID 135479854) has the molecular formula C16H11ClN8O6 and a molecular weight of 446.77 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
PubChem CID135479854
Molecular FormulaC16H11ClN8O6
Molecular Weight446.77 g/mol
Exact Mass446.05
IUPAC Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H11ClN8O6/c17-12-4-2-1-3-11(12)16-20-22-23(21-16)8-14(26)19-18-7-9-5-10(24(28)29)6-13(15(9)27)25(30)31/h1-7,27H,8H2,(H,19,26)/b18-7+
InChIKeyOJHAUBVDPXEREB-CNHKJKLMSA-N
XLogP1.67
TPSA191.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (CID 135479854) is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The InChIKey is OJHAUBVDPXEREB-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H11ClN8O6/c17-12-4-2-1-3-11(12)16-20-22-23(21-16)8-14(26)19-18-7-9-5-10(24(28)29)6-13(15(9)27)25(30)31/h1-7,27H,8H2,(H,19,26)/b18-7+.
What are the key properties of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide has a molecular weight of 446.77 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135479854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).