N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide

C16H11N5O3 — CID 4554130

IUPACN-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N5O3/c1-10(22)19-13-4-2-3-5-14(13)20-15-6-11(8-17)12(9-18)7-16(15)21(23)24/h2-7,20H,1H3,(H,19,22)
InChIKeyKOVPEEQWEAAAFZ-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.04
Rot. Bonds4

About N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide

N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide (PubChem CID 4554130) has the molecular formula C16H11N5O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide
PubChem CID4554130
Molecular FormulaC16H11N5O3
Molecular Weight321.30 g/mol
Exact Mass321.09
IUPAC NameN-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N5O3/c1-10(22)19-13-4-2-3-5-14(13)20-15-6-11(8-17)12(9-18)7-16(15)21(23)24/h2-7,20H,1H3,(H,19,22)
InChIKeyKOVPEEQWEAAAFZ-UHFFFAOYSA-N
XLogP3.04
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methyl-2-nitrophenyl)-4-phenylbutanamide
CID 2907454
7-Methyl-8-nitro-2,3-dioxo-1,2,3,4-tetrahydro-quinoxaline-6-carbonitrile
CID 10824301
Acetamide, N-(4-methyl-2-nitrophenyl)-
CID 69162
N-(1-Nitro-naphthalen-2-YL)-acetamide
CID 222855
Acetamide, N-(4-butyl-2-nitrophenyl)-
CID 77228
4',5'-Dimethyl-2'-nitroacetanilide
CID 247472
2-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-N-(2-nitro-phenyl)-acetamide
CID 3212829
N-(4-methyl-2-nitrophenyl)-2-phenylcyclopropanecarboxamide
CID 2932429
2-(dimethylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 5206074
N-{2-[(4,5-dicyano-2-nitrophenyl)amino]phenyl}propanamide
CID 3834521
N-[4-(1,1-dimethylethyl)-2-nitrophenyl]acetamide
CID 97069
Butanamide, 3-oxo-N-phenyl-, reaction products with 4-methyl-2-nitrobenzenamine
CID 88776406

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide?
The IUPAC name of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide (CID 4554130) is N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide.
What is the SMILES notation for N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide?
The canonical SMILES for N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide is CC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide?
The InChIKey is KOVPEEQWEAAAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3/c1-10(22)19-13-4-2-3-5-14(13)20-15-6-11(8-17)12(9-18)7-16(15)21(23)24/h2-7,20H,1H3,(H,19,22).
What are the key properties of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide?
N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide has a molecular weight of 321.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dicyano-2-nitroanilino)phenyl]acetamide is sourced from PubChem (CID 4554130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).