acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one

C17H16N2O5 — CID 144839259

IUPACacetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
SMILESCC(=O)O.[H]/N=C(\C)C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O3.C2H4O2/c1-10(16)15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)17(19)20;1-2(3)4/h2-9,16H,1H3;1H3,(H,3,4)/b16-10+;
InChIKeyWMUSAZKGANKUIL-QFHYWFJHSA-N
MW328.32 g/mol
LogP3.58
Rot. Bonds4

About acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one

acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one (PubChem CID 144839259) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one.

Molecular Properties

Compound Nameacetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
PubChem CID144839259
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameacetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
SMILESCC(=O)O.[H]/N=C(\C)C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O3.C2H4O2/c1-10(16)15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)17(19)20;1-2(3)4/h2-9,16H,1H3;1H3,(H,3,4)/b16-10+;
InChIKeyWMUSAZKGANKUIL-QFHYWFJHSA-N
XLogP3.58
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one
CID 144839196
4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
CID 71188462
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
CID 118054115
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
1-nitro-2-phenylbenzene;pyridine
CID 174774599
[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
CID 118054164
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
4-(2-nitrophenyl)benzenesulfonamide
CID 102354114
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one?
The IUPAC name of acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one (CID 144839259) is acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one.
What is the SMILES notation for acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one?
The canonical SMILES for acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one is CC(=O)O.[H]/N=C(\C)C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one?
The InChIKey is WMUSAZKGANKUIL-QFHYWFJHSA-N. The full InChI is InChI=1S/C15H12N2O3.C2H4O2/c1-10(16)15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)17(19)20;1-2(3)4/h2-9,16H,1H3;1H3,(H,3,4)/b16-10+;.
What are the key properties of acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one?
acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one has a molecular weight of 328.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one is sourced from PubChem (CID 144839259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).