(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide

C16H12N4O8 — CID 17050340

IUPAC(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O8/c1-28-16-13(19(24)25)8-11(9-14(16)20(26)27)17-15(21)6-5-10-3-2-4-12(7-10)18(22)23/h2-9H,1H3,(H,17,21)/b6-5+
InChIKeyJQBYAUWXLXCAND-AATRIKPKSA-N
MW388.29 g/mol
LogP3.07
Rot. Bonds7

About (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17050340) has the molecular formula C16H12N4O8 and a molecular weight of 388.29 g/mol. Its IUPAC name is (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17050340
Molecular FormulaC16H12N4O8
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Name(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O8/c1-28-16-13(19(24)25)8-11(9-14(16)20(26)27)17-15(21)6-5-10-3-2-4-12(7-10)18(22)23/h2-9H,1H3,(H,17,21)/b6-5+
InChIKeyJQBYAUWXLXCAND-AATRIKPKSA-N
XLogP3.07
TPSA167.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 17050340) is (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide is COc1c([N+](=O)[O-])cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JQBYAUWXLXCAND-AATRIKPKSA-N. The full InChI is InChI=1S/C16H12N4O8/c1-28-16-13(19(24)25)8-11(9-14(16)20(26)27)17-15(21)6-5-10-3-2-4-12(7-10)18(22)23/h2-9H,1H3,(H,17,21)/b6-5+.
What are the key properties of (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 388.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17050340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).