methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate

C16H12ClNO4 — CID 6079178

IUPACmethyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C(=C/c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO4/c1-22-16(19)13-8-4-3-7-12(13)15(18(20)21)10-11-6-2-5-9-14(11)17/h2-10H,1H3/b15-10-
InChIKeyUEZHSCSGFMJTRL-GDNBJRDFSA-N
MW317.73 g/mol
LogP3.90
Rot. Bonds4

About methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate

methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate (PubChem CID 6079178) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate
PubChem CID6079178
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Namemethyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C(=C/c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO4/c1-22-16(19)13-8-4-3-7-12(13)15(18(20)21)10-11-6-2-5-9-14(11)17/h2-10H,1H3/b15-10-
InChIKeyUEZHSCSGFMJTRL-GDNBJRDFSA-N
XLogP3.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.90
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-[(E)-1-nitro-2-phenylethenyl]benzoate
CID 5380215
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
4-(2-chlorophenyl)-3-nitrobut-3-en-2-one
CID 54137180
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-[(E)-1-(2-chlorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate
CID 71497233
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate?
The IUPAC name of methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate (CID 6079178) is methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate is COC(=O)c1ccccc1/C(=C/c1ccccc1Cl)[N+](=O)[O-].
What is the InChIKey of methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate?
The InChIKey is UEZHSCSGFMJTRL-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-22-16(19)13-8-4-3-7-12(13)15(18(20)21)10-11-6-2-5-9-14(11)17/h2-10H,1H3/b15-10-.
What are the key properties of methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate?
methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate has a molecular weight of 317.73 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-2-(2-chlorophenyl)-1-nitroethenyl]benzoate is sourced from PubChem (CID 6079178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).