2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate

C16H12N7O4- — CID 6871462

IUPAC2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H13N7O4/c24-14(10-22-20-16(19-21-22)11-5-2-1-3-6-11)18-17-9-12-7-4-8-13(15(12)25)23(26)27/h1-9,25H,10H2,(H,18,24)/p-1/b17-9+
InChIKeyKYBLSCDXUXRBAI-RQZCQDPDSA-M
MW366.32 g/mol
LogP0.47
Rot. Bonds6

About 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate

2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 6871462) has the molecular formula C16H12N7O4- and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate
PubChem CID6871462
Molecular FormulaC16H12N7O4-
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H13N7O4/c24-14(10-22-20-16(19-21-22)11-5-2-1-3-6-11)18-17-9-12-7-4-8-13(15(12)25)23(26)27/h1-9,25H,10H2,(H,18,24)/p-1/b17-9+
InChIKeyKYBLSCDXUXRBAI-RQZCQDPDSA-M
XLogP0.47
TPSA151.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate (CID 6871462) is 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate is O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is KYBLSCDXUXRBAI-RQZCQDPDSA-M. The full InChI is InChI=1S/C16H13N7O4/c24-14(10-22-20-16(19-21-22)11-5-2-1-3-6-11)18-17-9-12-7-4-8-13(15(12)25)23(26)27/h1-9,25H,10H2,(H,18,24)/p-1/b17-9+.
What are the key properties of 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate?
2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 366.32 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 6871462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).