methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate

C16H13NO4 — CID 5383028

IUPACmethyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)c1cc(/C=C/c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO4/c1-21-16(18)14-11-13(9-10-15(14)17(19)20)8-7-12-5-3-2-4-6-12/h2-11H,1H3/b8-7+
InChIKeyURFSJTUTHIGHLX-BQYQJAHWSA-N
MW283.28 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate

methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate (PubChem CID 5383028) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
PubChem CID5383028
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namemethyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)c1cc(/C=C/c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO4/c1-21-16(18)14-11-13(9-10-15(14)17(19)20)8-7-12-5-3-2-4-6-12/h2-11H,1H3/b8-7+
InChIKeyURFSJTUTHIGHLX-BQYQJAHWSA-N
XLogP3.55
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 ≤ 53.55
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

methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
2-methyl-1-nitro-4-[(E)-2-phenylethenyl]benzene
CID 101353139
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
CID 135024818
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-nitro-5-quinoxalin-2-yloxybenzoate
CID 154748559
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate (CID 5383028) is methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate is COC(=O)c1cc(/C=C/c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate?
The InChIKey is URFSJTUTHIGHLX-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-16(18)14-11-13(9-10-15(14)17(19)20)8-7-12-5-3-2-4-6-12/h2-11H,1H3/b8-7+.
What are the key properties of methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate?
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate has a molecular weight of 283.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 5383028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).