2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide

C16H14ClN3O5 — CID 40520553

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C\c2cc(O)ccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClN3O5/c1-10-6-13(3-4-14(10)17)25-9-16(22)19-18-8-11-7-12(21)2-5-15(11)20(23)24/h2-8,21H,9H2,1H3,(H,19,22)/b18-8-
InChIKeySEMICHWJBAAXIV-LSCVHKIXSA-N
MW363.76 g/mol
LogP2.79
Rot. Bonds6

About 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide (PubChem CID 40520553) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
PubChem CID40520553
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C\c2cc(O)ccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClN3O5/c1-10-6-13(3-4-14(10)17)25-9-16(22)19-18-8-11-7-12(21)2-5-15(11)20(23)24/h2-8,21H,9H2,1H3,(H,19,22)/b18-8-
InChIKeySEMICHWJBAAXIV-LSCVHKIXSA-N
XLogP2.79
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(3-chlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 5084295
2-(4-tert-butylphenoxy)-N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 25251574
2-(2,4-dichlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 1246133
N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(4-iodo-2,6-dimethylphenoxy)acetamide
CID 5447838
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135643954
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135938810
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135607176
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135643958
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 39819272
2-(4-chloro-3-methylphenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5229956

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide (CID 40520553) is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C\c2cc(O)ccc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is SEMICHWJBAAXIV-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-10-6-13(3-4-14(10)17)25-9-16(22)19-18-8-11-7-12(21)2-5-15(11)20(23)24/h2-8,21H,9H2,1H3,(H,19,22)/b18-8-.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 363.76 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 40520553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).