[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate

C17H15N3O6 — CID 118054103

IUPAC[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
SMILESCCC(=O)ON=C(C)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6/c1-3-17(21)26-18-11(2)12-4-6-13(7-5-12)15-9-8-14(19(22)23)10-16(15)20(24)25/h4-10H,3H2,1-2H3
InChIKeyVOOMAJQYMHSQLA-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.85
Rot. Bonds6

About [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate

[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate (PubChem CID 118054103) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate.

Molecular Properties

Compound Name[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
PubChem CID118054103
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
SMILESCCC(=O)ON=C(C)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6/c1-3-17(21)26-18-11(2)12-4-6-13(7-5-12)15-9-8-14(19(22)23)10-16(15)20(24)25/h4-10H,3H2,1-2H3
InChIKeyVOOMAJQYMHSQLA-UHFFFAOYSA-N
XLogP3.85
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
acetic acid;1-[4-(2,4-dinitrophenyl)phenyl]-2-iminopropan-1-one
CID 144839196
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
CID 118054164
[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
CID 118054115
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate?
The IUPAC name of [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate (CID 118054103) is [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate.
What is the SMILES notation for [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate?
The canonical SMILES for [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate is CCC(=O)ON=C(C)c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate?
The InChIKey is VOOMAJQYMHSQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-3-17(21)26-18-11(2)12-4-6-13(7-5-12)15-9-8-14(19(22)23)10-16(15)20(24)25/h4-10H,3H2,1-2H3.
What are the key properties of [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate?
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate has a molecular weight of 357.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate is sourced from PubChem (CID 118054103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).