methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate

C18H16N2O5 — CID 101412888

IUPACmethyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-12(18(22)25-2)16(13-8-10-15(11-9-13)20(23)24)19-17(21)14-6-4-3-5-7-14/h3-11,16H,1H2,2H3,(H,19,21)
InChIKeyUEUJIKYADFHLQW-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate

methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 101412888) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID101412888
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namemethyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-12(18(22)25-2)16(13-8-10-15(11-9-13)20(23)24)19-17(21)14-6-4-3-5-7-14/h3-11,16H,1H2,2H3,(H,19,21)
InChIKeyUEUJIKYADFHLQW-UHFFFAOYSA-N
XLogP2.80
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.80
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

N-[ethoxy-(4-nitrophenyl)methyl]benzamide
CID 102584694
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-benzhydryl-4-nitrobenzamide
CID 676068
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 102523169
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate (CID 101412888) is methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is UEUJIKYADFHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12(18(22)25-2)16(13-8-10-15(11-9-13)20(23)24)19-17(21)14-6-4-3-5-7-14/h3-11,16H,1H2,2H3,(H,19,21).
What are the key properties of methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 340.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 101412888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).