[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate

C17H14N2O5 — CID 17341743

IUPAC[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N2O5/c1-12(20)24-16-7-3-5-14(11-16)18-17(21)9-8-13-4-2-6-15(10-13)19(22)23/h2-11H,1H3,(H,18,21)/b9-8+
InChIKeyJWEXFZYBJGKESX-CMDGGOBGSA-N
MW326.31 g/mol
LogP3.17
Rot. Bonds5

About [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate

[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate (PubChem CID 17341743) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
PubChem CID17341743
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N2O5/c1-12(20)24-16-7-3-5-14(11-16)18-17(21)9-8-13-4-2-6-15(10-13)19(22)23/h2-11H,1H3,(H,18,21)/b9-8+
InChIKeyJWEXFZYBJGKESX-CMDGGOBGSA-N
XLogP3.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 56528508
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate?
The IUPAC name of [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate (CID 17341743) is [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate.
What is the SMILES notation for [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate?
The canonical SMILES for [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate is CC(=O)Oc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate?
The InChIKey is JWEXFZYBJGKESX-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-12(20)24-16-7-3-5-14(11-16)18-17(21)9-8-13-4-2-6-15(10-13)19(22)23/h2-11H,1H3,(H,18,21)/b9-8+.
What are the key properties of [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate?
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate has a molecular weight of 326.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate is sourced from PubChem (CID 17341743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).