3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide

C16H12N8O5 — CID 44726593

IUPAC3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12N8O5/c1-10(11-2-4-13(5-3-11)22-9-17-20-21-22)18-19-16(25)12-6-14(23(26)27)8-15(7-12)24(28)29/h2-9H,1H3,(H,19,25)/b18-10+
InChIKeyKZPXFZHNMPVVTD-VCHYOVAHSA-N
MW396.32 g/mol
LogP1.63
Rot. Bonds6

About 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide

3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide (PubChem CID 44726593) has the molecular formula C16H12N8O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
PubChem CID44726593
Molecular FormulaC16H12N8O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12N8O5/c1-10(11-2-4-13(5-3-11)22-9-17-20-21-22)18-19-16(25)12-6-14(23(26)27)8-15(7-12)24(28)29/h2-9H,1H3,(H,19,25)/b18-10+
InChIKeyKZPXFZHNMPVVTD-VCHYOVAHSA-N
XLogP1.63
TPSA171.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

N-[1-(4-fluorophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 4848296
N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804642
N-[(E)-1-(3,4-difluorophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998227
N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998171
methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729292
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
CID 44726903
N-[(E)-1-(2-bromophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804640
4-hydroxy-N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 9072699
4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 17011174
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998216
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
The IUPAC name of 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide (CID 44726593) is 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
The InChIKey is KZPXFZHNMPVVTD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12N8O5/c1-10(11-2-4-13(5-3-11)22-9-17-20-21-22)18-19-16(25)12-6-14(23(26)27)8-15(7-12)24(28)29/h2-9H,1H3,(H,19,25)/b18-10+.
What are the key properties of 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide?
3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide has a molecular weight of 396.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 44726593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).