N-[4-(2,4-dinitroanilino)phenyl]acetamide

C14H12N4O5 — CID 3090069

IUPACN-[4-(2,4-dinitroanilino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5/c1-9(19)15-10-2-4-11(5-3-10)16-13-7-6-12(17(20)21)8-14(13)18(22)23/h2-8,16H,1H3,(H,15,19)
InChIKeyNJPUKCQSRUPVHQ-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.20
Rot. Bonds5

About N-[4-(2,4-dinitroanilino)phenyl]acetamide

N-[4-(2,4-dinitroanilino)phenyl]acetamide (PubChem CID 3090069) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is N-[4-(2,4-dinitroanilino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dinitroanilino)phenyl]acetamide
PubChem CID3090069
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC NameN-[4-(2,4-dinitroanilino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5/c1-9(19)15-10-2-4-11(5-3-10)16-13-7-6-12(17(20)21)8-14(13)18(22)23/h2-8,16H,1H3,(H,15,19)
InChIKeyNJPUKCQSRUPVHQ-UHFFFAOYSA-N
XLogP3.20
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dinitroanilino)phenyl]acetamide?
The IUPAC name of N-[4-(2,4-dinitroanilino)phenyl]acetamide (CID 3090069) is N-[4-(2,4-dinitroanilino)phenyl]acetamide.
What is the SMILES notation for N-[4-(2,4-dinitroanilino)phenyl]acetamide?
The canonical SMILES for N-[4-(2,4-dinitroanilino)phenyl]acetamide is CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(2,4-dinitroanilino)phenyl]acetamide?
The InChIKey is NJPUKCQSRUPVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-9(19)15-10-2-4-11(5-3-10)16-13-7-6-12(17(20)21)8-14(13)18(22)23/h2-8,16H,1H3,(H,15,19).
What are the key properties of N-[4-(2,4-dinitroanilino)phenyl]acetamide?
N-[4-(2,4-dinitroanilino)phenyl]acetamide has a molecular weight of 316.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dinitroanilino)phenyl]acetamide is sourced from PubChem (CID 3090069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).