methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate

C12H12N2O5 — CID 10912370

IUPACmethyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C12H12N2O5/c1-8(15)13-11(12(16)19-2)7-9-3-5-10(6-4-9)14(17)18/h3-7H,1-2H3,(H,13,15)/b11-7-
InChIKeySAMBXQHGUHLBRV-XFFZJAGNSA-N
MW264.24 g/mol
LogP1.24
Rot. Bonds4

About methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate

methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 10912370) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
PubChem CID10912370
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C12H12N2O5/c1-8(15)13-11(12(16)19-2)7-9-3-5-10(6-4-9)14(17)18/h3-7H,1-2H3,(H,13,15)/b11-7-
InChIKeySAMBXQHGUHLBRV-XFFZJAGNSA-N
XLogP1.24
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 ≤ 51.24
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

ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
CID 170994031
methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 2909872
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 158427747
methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
CID 122397611
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
CID 10090850
(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773
propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate (CID 10912370) is methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(C)=O.
What is the InChIKey of methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is SAMBXQHGUHLBRV-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-8(15)13-11(12(16)19-2)7-9-3-5-10(6-4-9)14(17)18/h3-7H,1-2H3,(H,13,15)/b11-7-.
What are the key properties of methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 264.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 10912370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).