2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

C12H11Cl2N7O4 — CID 3504030

IUPAC2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N7O4/c1-7(5-20-18-12(17-19-20)21(23)24)15-16-11(22)6-25-10-3-2-8(13)4-9(10)14/h2-4H,5-6H2,1H3,(H,16,22)
InChIKeyQYMCQJMLAFTHQN-UHFFFAOYSA-N
MW388.17 g/mol
LogP1.46
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (PubChem CID 3504030) has the molecular formula C12H11Cl2N7O4 and a molecular weight of 388.17 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
PubChem CID3504030
Molecular FormulaC12H11Cl2N7O4
Molecular Weight388.17 g/mol
Exact Mass387.02
IUPAC Name2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N7O4/c1-7(5-20-18-12(17-19-20)21(23)24)15-16-11(22)6-25-10-3-2-8(13)4-9(10)14/h2-4H,5-6H2,1H3,(H,16,22)
InChIKeyQYMCQJMLAFTHQN-UHFFFAOYSA-N
XLogP1.46
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 51.46
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'}

Analyze 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (CID 3504030) is 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is CC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The InChIKey is QYMCQJMLAFTHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N7O4/c1-7(5-20-18-12(17-19-20)21(23)24)15-16-11(22)6-25-10-3-2-8(13)4-9(10)14/h2-4H,5-6H2,1H3,(H,16,22).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide has a molecular weight of 388.17 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 3504030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).