methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate

C12H12N2O5 — CID 18433472

IUPACmethyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1NC(C)=O
InChIInChI=1S/C12H12N2O5/c1-8(15)13-12-9(6-7-11(16)19-2)4-3-5-10(12)14(17)18/h3-7H,1-2H3,(H,13,15)/b7-6+
InChIKeyJFLRAYRALYYFSK-VOTSOKGWSA-N
MW264.24 g/mol
LogP1.74
Rot. Bonds4

About methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate

methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate (PubChem CID 18433472) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
PubChem CID18433472
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1NC(C)=O
InChIInChI=1S/C12H12N2O5/c1-8(15)13-12-9(6-7-11(16)19-2)4-3-5-10(12)14(17)18/h3-7H,1-2H3,(H,13,15)/b7-6+
InChIKeyJFLRAYRALYYFSK-VOTSOKGWSA-N
XLogP1.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.74
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

methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate
CID 57041202
methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
CID 175313586
[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide
CID 134848548
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
N-[2-(2-acetamido-3-nitrobenzoyl)-6-nitrophenyl]acetamide
CID 71373249
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate
CID 139249331
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate (CID 18433472) is methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate is COC(=O)/C=C/c1cccc([N+](=O)[O-])c1NC(C)=O.
What is the InChIKey of methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate?
The InChIKey is JFLRAYRALYYFSK-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-8(15)13-12-9(6-7-11(16)19-2)4-3-5-10(12)14(17)18/h3-7H,1-2H3,(H,13,15)/b7-6+.
What are the key properties of methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate?
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate has a molecular weight of 264.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 18433472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).