2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

C13H14ClN7O4 — CID 46495337

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H14ClN7O4/c1-8-5-10(3-4-11(8)14)25-7-12(22)16-15-9(2)6-20-18-13(17-19-20)21(23)24/h3-5H,6-7H2,1-2H3,(H,16,22)/b15-9-
InChIKeyJNGBZRNJBWKPMS-DHDCSXOGSA-N
MW367.75 g/mol
LogP1.11
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (PubChem CID 46495337) has the molecular formula C13H14ClN7O4 and a molecular weight of 367.75 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
PubChem CID46495337
Molecular FormulaC13H14ClN7O4
Molecular Weight367.75 g/mol
Exact Mass367.08
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H14ClN7O4/c1-8-5-10(3-4-11(8)14)25-7-12(22)16-15-9(2)6-20-18-13(17-19-20)21(23)24/h3-5H,6-7H2,1-2H3,(H,16,22)/b15-9-
InChIKeyJNGBZRNJBWKPMS-DHDCSXOGSA-N
XLogP1.11
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 51.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (CID 46495337) is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The InChIKey is JNGBZRNJBWKPMS-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H14ClN7O4/c1-8-5-10(3-4-11(8)14)25-7-12(22)16-15-9(2)6-20-18-13(17-19-20)21(23)24/h3-5H,6-7H2,1-2H3,(H,16,22)/b15-9-.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide has a molecular weight of 367.75 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 46495337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).