acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one

C17H15N3O7 — CID 144839196

IUPACacetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one
SMILESCC(=O)O.[H]/N=C(\C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5.C2H4O2/c1-9(16)15(19)11-4-2-10(3-5-11)13-7-6-12(17(20)21)8-14(13)18(22)23;1-2(3)4/h2-8,16H,1H3;1H3,(H,3,4)/b16-9+;
InChIKeyFZUCJUUPXLTSNE-QOVZSLTQSA-N
MW373.32 g/mol
LogP3.48
Rot. Bonds5

About acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one

acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one (PubChem CID 144839196) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one.

Molecular Properties

Compound Nameacetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one
PubChem CID144839196
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Nameacetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one
SMILESCC(=O)O.[H]/N=C(\C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5.C2H4O2/c1-9(16)15(19)11-4-2-10(3-5-11)13-7-6-12(17(20)21)8-14(13)18(22)23;1-2(3)4/h2-8,16H,1H3;1H3,(H,3,4)/b16-9+;
InChIKeyFZUCJUUPXLTSNE-QOVZSLTQSA-N
XLogP3.48
TPSA164.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
CID 144839259
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
(3E)-1-[4-(2,4-dinitrophenyl)phenyl]-3-ethenyl-2-iminohexa-3,5-dien-1-one;ethane;pentanoic acid
CID 144839227
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
CID 127027840
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one?
The IUPAC name of acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one (CID 144839196) is acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one.
What is the SMILES notation for acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one?
The canonical SMILES for acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one is CC(=O)O.[H]/N=C(\C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one?
The InChIKey is FZUCJUUPXLTSNE-QOVZSLTQSA-N. The full InChI is InChI=1S/C15H11N3O5.C2H4O2/c1-9(16)15(19)11-4-2-10(3-5-11)13-7-6-12(17(20)21)8-14(13)18(22)23;1-2(3)4/h2-8,16H,1H3;1H3,(H,3,4)/b16-9+;.
What are the key properties of acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one?
acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one has a molecular weight of 373.32 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one is sourced from PubChem (CID 144839196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).