methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate

C17H13ClN2O5 — CID 38236759

IUPACmethyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H13ClN2O5/c1-25-17(22)13-10-12(7-8-14(13)18)19-16(21)9-6-11-4-2-3-5-15(11)20(23)24/h2-10H,1H3,(H,19,21)/b9-6+
InChIKeyJCECAUTYHGVHTG-RMKNXTFCSA-N
MW360.75 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 38236759) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID38236759
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Namemethyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H13ClN2O5/c1-25-17(22)13-10-12(7-8-14(13)18)19-16(21)9-6-11-4-2-3-5-15(11)20(23)24/h2-10H,1H3,(H,19,21)/b9-6+
InChIKeyJCECAUTYHGVHTG-RMKNXTFCSA-N
XLogP3.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.69
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-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 33307679
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678296
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43019548
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
CID 4252749
N-(2-chloro-4-nitrophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 3364955
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-N-[2-(2-chlorophenoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 16568447

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 38236759) is methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is JCECAUTYHGVHTG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c1-25-17(22)13-10-12(7-8-14(13)18)19-16(21)9-6-11-4-2-3-5-15(11)20(23)24/h2-10H,1H3,(H,19,21)/b9-6+.
What are the key properties of methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate?
methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 360.75 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 38236759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).