N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide

C13H14N4O4 — CID 63929130

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
SMILESCN(Cc1ncc[nH]1)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-16(8-12-14-5-6-15-12)13(18)9-21-11-4-2-3-10(7-11)17(19)20/h2-7H,8-9H2,1H3,(H,14,15)
InChIKeyJIVKSHVYAWAKSY-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.36
Rot. Bonds6

About N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide

N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide (PubChem CID 63929130) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
PubChem CID63929130
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
SMILESCN(Cc1ncc[nH]1)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-16(8-12-14-5-6-15-12)13(18)9-21-11-4-2-3-10(7-11)17(19)20/h2-7H,8-9H2,1H3,(H,14,15)
InChIKeyJIVKSHVYAWAKSY-UHFFFAOYSA-N
XLogP1.36
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511055
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea
CID 64512305
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
N-methyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586850
2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 64512909
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
N-(3,4-dichlorophenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 39093599
2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
CID 119188944
2-(2,4-dibromophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940996
2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide
CID 86912235
2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 27015921

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide (CID 63929130) is N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide is CN(Cc1ncc[nH]1)C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide?
The InChIKey is JIVKSHVYAWAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16(8-12-14-5-6-15-12)13(18)9-21-11-4-2-3-10(7-11)17(19)20/h2-7H,8-9H2,1H3,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide?
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide has a molecular weight of 290.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 63929130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).