N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide

C12H10Cl3N7O4 — CID 46495335

IUPACN-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3N7O4/c1-6(4-21-19-12(18-20-21)22(24)25)16-17-10(23)5-26-11-8(14)2-7(13)3-9(11)15/h2-3H,4-5H2,1H3,(H,17,23)/b16-6-
InChIKeyNXKWOORBBOQNKM-SOFYXZRVSA-N
MW422.62 g/mol
LogP2.11
Rot. Bonds7

About N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide

N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide (PubChem CID 46495335) has the molecular formula C12H10Cl3N7O4 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
PubChem CID46495335
Molecular FormulaC12H10Cl3N7O4
Molecular Weight422.62 g/mol
Exact Mass420.99
IUPAC NameN-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3N7O4/c1-6(4-21-19-12(18-20-21)22(24)25)16-17-10(23)5-26-11-8(14)2-7(13)3-9(11)15/h2-3H,4-5H2,1H3,(H,17,23)/b16-6-
InChIKeyNXKWOORBBOQNKM-SOFYXZRVSA-N
XLogP2.11
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 52.11
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 N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 6381781
CID 6381781
CID 4299834
CID 4299834
CID 5499423
CID 5499423
CID 46495337
CID 46495337
CID 1271608
CID 1271608
CID 3504030
CID 3504030
CID 3577689
CID 3577689
CID 4202147
CID 4202147
CID 5499424
CID 5499424
CID 5845498
CID 5845498
CID 5865692
CID 5865692
CID 6062363
CID 6062363

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
The IUPAC name of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide (CID 46495335) is N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
The canonical SMILES for N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide is C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
The InChIKey is NXKWOORBBOQNKM-SOFYXZRVSA-N. The full InChI is InChI=1S/C12H10Cl3N7O4/c1-6(4-21-19-12(18-20-21)22(24)25)16-17-10(23)5-26-11-8(14)2-7(13)3-9(11)15/h2-3H,4-5H2,1H3,(H,17,23)/b16-6-.
What are the key properties of N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide?
N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide has a molecular weight of 422.62 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide is sourced from PubChem (CID 46495335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).