2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide

C16H13Cl3N2O4 — CID 45155607

IUPAC2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide
SMILESCc1cccc(C(NC(=O)C(Cl)(Cl)Cl)Oc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13Cl3N2O4/c1-10-4-2-5-11(8-10)14(20-15(22)16(17,18)19)25-13-7-3-6-12(9-13)21(23)24/h2-9,14H,1H3,(H,20,22)
InChIKeyWAFUVBVSWZZNEC-UHFFFAOYSA-N
MW403.65 g/mol
LogP4.47
Rot. Bonds5

About 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide

2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide (PubChem CID 45155607) has the molecular formula C16H13Cl3N2O4 and a molecular weight of 403.65 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide
PubChem CID45155607
Molecular FormulaC16H13Cl3N2O4
Molecular Weight403.65 g/mol
Exact Mass401.99
IUPAC Name2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide
SMILESCc1cccc(C(NC(=O)C(Cl)(Cl)Cl)Oc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13Cl3N2O4/c1-10-4-2-5-11(8-10)14(20-15(22)16(17,18)19)25-13-7-3-6-12(9-13)21(23)24/h2-9,14H,1H3,(H,20,22)
InChIKeyWAFUVBVSWZZNEC-UHFFFAOYSA-N
XLogP4.47
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-methyl-3-nitrobenzene
CID 7422
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
(2S)-N-(2-methoxy-5-methylphenyl)-2-(3-nitrophenoxy)propanamide
CID 8956638
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol
CID 146423810

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide (CID 45155607) is 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide is Cc1cccc(C(NC(=O)C(Cl)(Cl)Cl)Oc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide?
The InChIKey is WAFUVBVSWZZNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4/c1-10-4-2-5-11(8-10)14(20-15(22)16(17,18)19)25-13-7-3-6-12(9-13)21(23)24/h2-9,14H,1H3,(H,20,22).
What are the key properties of 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide?
2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide has a molecular weight of 403.65 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide is sourced from PubChem (CID 45155607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).