2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide

C10H8Cl2N8O3 — CID 6877017

IUPAC2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N8O3/c11-6-2-7(12)8(20(22)23)1-5(6)3-14-15-9(21)4-19-10(13)16-17-18-19/h1-3H,4H2,(H,15,21)(H2,13,16,18)/b14-3+
InChIKeyOZOGRRSKBWNMBF-LZWSPWQCSA-N
MW359.13 g/mol
LogP0.62
Rot. Bonds5

About 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 6877017) has the molecular formula C10H8Cl2N8O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide
PubChem CID6877017
Molecular FormulaC10H8Cl2N8O3
Molecular Weight359.13 g/mol
Exact Mass358.01
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N8O3/c11-6-2-7(12)8(20(22)23)1-5(6)3-14-15-9(21)4-19-10(13)16-17-18-19/h1-3H,4H2,(H,15,21)(H2,13,16,18)/b14-3+
InChIKeyOZOGRRSKBWNMBF-LZWSPWQCSA-N
XLogP0.62
TPSA154.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 50.62
H-Bond Donors ≤ 52
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-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide (CID 6877017) is 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide is Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is OZOGRRSKBWNMBF-LZWSPWQCSA-N. The full InChI is InChI=1S/C10H8Cl2N8O3/c11-6-2-7(12)8(20(22)23)1-5(6)3-14-15-9(21)4-19-10(13)16-17-18-19/h1-3H,4H2,(H,15,21)(H2,13,16,18)/b14-3+.
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 359.13 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[(E)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6877017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).