methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate

C16H13NO4 — CID 5380215

IUPACmethyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H13NO4/c1-21-16(18)14-10-6-5-9-13(14)15(17(19)20)11-12-7-3-2-4-8-12/h2-11H,1H3/b15-11+
InChIKeyWPYPJBOKWWZNGM-RVDMUPIBSA-N
MW283.28 g/mol
LogP3.25
Rot. Bonds4

About methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate

methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate (PubChem CID 5380215) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate
PubChem CID5380215
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namemethyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H13NO4/c1-21-16(18)14-10-6-5-9-13(14)15(17(19)20)11-12-7-3-2-4-8-12/h2-11H,1H3/b15-11+
InChIKeyWPYPJBOKWWZNGM-RVDMUPIBSA-N
XLogP3.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750
methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate
CID 6079178
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 2-(2-nitro-2-phenylacetyl)benzoate
CID 4081045
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate?
The IUPAC name of methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate (CID 5380215) is methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate?
The canonical SMILES for methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate is COC(=O)c1ccccc1/C(=C\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate?
The InChIKey is WPYPJBOKWWZNGM-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-16(18)14-10-6-5-9-13(14)15(17(19)20)11-12-7-3-2-4-8-12/h2-11H,1H3/b15-11+.
What are the key properties of methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate?
methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate has a molecular weight of 283.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate is sourced from PubChem (CID 5380215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).