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

C16H12N8O6 — CID 135536424

IUPACN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12N8O6/c25-14(9-22-20-16(19-21-22)10-4-2-1-3-5-10)18-17-8-11-6-12(23(27)28)7-13(15(11)26)24(29)30/h1-8,26H,9H2,(H,18,25)/b17-8+
InChIKeySUZRYNCVDMJTFM-CAOOACKPSA-N
MW412.32 g/mol
LogP1.01
Rot. Bonds7

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

N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 135536424) has the molecular formula C16H12N8O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID135536424
Molecular FormulaC16H12N8O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC NameN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12N8O6/c25-14(9-22-20-16(19-21-22)10-4-2-1-3-5-10)18-17-8-11-6-12(23(27)28)7-13(15(11)26)24(29)30/h1-8,26H,9H2,(H,18,25)/b17-8+
InChIKeySUZRYNCVDMJTFM-CAOOACKPSA-N
XLogP1.01
TPSA191.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 51.01
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 N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 135536424) is N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is SUZRYNCVDMJTFM-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N8O6/c25-14(9-22-20-16(19-21-22)10-4-2-1-3-5-10)18-17-8-11-6-12(23(27)28)7-13(15(11)26)24(29)30/h1-8,26H,9H2,(H,18,25)/b17-8+.
What are the key properties of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 412.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 135536424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).