N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide

C18H16N2O5 — CID 8830373

IUPACN-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESCNC(=O)COc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-19-18(22)12-25-15-9-6-14(7-10-15)17(21)11-8-13-4-2-3-5-16(13)20(23)24/h2-11H,12H2,1H3,(H,19,22)/b11-8+
InChIKeyMRPNJIAIJHGJEK-DHZHZOJOSA-N
MW340.34 g/mol
LogP2.62
Rot. Bonds7

About N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide

N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 8830373) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
PubChem CID8830373
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC NameN-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESCNC(=O)COc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-19-18(22)12-25-15-9-6-14(7-10-15)17(21)11-8-13-4-2-3-5-16(13)20(23)24/h2-11H,12H2,1H3,(H,19,22)/b11-8+
InChIKeyMRPNJIAIJHGJEK-DHZHZOJOSA-N
XLogP2.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.62
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'}

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Related Compounds

2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
CID 8830404
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
CID 8830407
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474474
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9366323
2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921217
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide (CID 8830373) is N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide is CNC(=O)COc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is MRPNJIAIJHGJEK-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-19-18(22)12-25-15-9-6-14(7-10-15)17(21)11-8-13-4-2-3-5-16(13)20(23)24/h2-11H,12H2,1H3,(H,19,22)/b11-8+.
What are the key properties of N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide?
N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 340.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 8830373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).