N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide

C14H15N3O4 — CID 7865319

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
SMILESC[C@](C#N)(NC(=O)COc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H15N3O4/c1-14(9-15,10-5-6-10)16-13(18)8-21-12-4-2-3-11(7-12)17(19)20/h2-4,7,10H,5-6,8H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyOZSMCRFQYDCHBC-CQSZACIVSA-N
MW289.29 g/mol
LogP1.78
Rot. Bonds6

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide (PubChem CID 7865319) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
PubChem CID7865319
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
SMILESC[C@](C#N)(NC(=O)COc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H15N3O4/c1-14(9-15,10-5-6-10)16-13(18)8-21-12-4-2-3-11(7-12)17(19)20/h2-4,7,10H,5-6,8H2,1H3,(H,16,18)/t14-/m1/s1
InChIKeyOZSMCRFQYDCHBC-CQSZACIVSA-N
XLogP1.78
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.78
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-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47771874
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 95168877
N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 47058585
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
2-(4-acetamidophenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7203447
2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
CID 119191900
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923303
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetamide
CID 94817711
N-(3-methylcyclopentyl)-2-(3-nitrophenoxy)acetamide
CID 114549924
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide (CID 7865319) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide is C[C@](C#N)(NC(=O)COc1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide?
The InChIKey is OZSMCRFQYDCHBC-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-14(9-15,10-5-6-10)16-13(18)8-21-12-4-2-3-11(7-12)17(19)20/h2-4,7,10H,5-6,8H2,1H3,(H,16,18)/t14-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide has a molecular weight of 289.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 7865319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).