N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide

C11H12N4O3 — CID 113324174

IUPACN-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
SMILESCC(=O)NCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H12N4O3/c1-8(16)13-4-5-14-10-2-3-11(15(17)18)9(6-10)7-12/h2-3,6,14H,4-5H2,1H3,(H,13,16)
InChIKeyKGCIZOOQZPOPSK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.01
Rot. Bonds5

About N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide

N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide (PubChem CID 113324174) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
PubChem CID113324174
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
SMILESCC(=O)NCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H12N4O3/c1-8(16)13-4-5-14-10-2-3-11(15(17)18)9(6-10)7-12/h2-3,6,14H,4-5H2,1H3,(H,13,16)
InChIKeyKGCIZOOQZPOPSK-UHFFFAOYSA-N
XLogP1.01
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
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5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
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2-(3-cyano-4-nitroanilino)-N-propylpropanamide
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2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
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5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide?
The IUPAC name of N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide (CID 113324174) is N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide?
The canonical SMILES for N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide is CC(=O)NCCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide?
The InChIKey is KGCIZOOQZPOPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8(16)13-4-5-14-10-2-3-11(15(17)18)9(6-10)7-12/h2-3,6,14H,4-5H2,1H3,(H,13,16).
What are the key properties of N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide?
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide has a molecular weight of 248.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 113324174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).