methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate

C16H16N2O4 — CID 71744956

IUPACmethyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1[nH]c(C)cc1C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-10-8-11(2)17-14(10)9-13(16(19)22-3)12-6-4-5-7-15(12)18(20)21/h4-9,17H,1-3H3/b13-9-
InChIKeyXAYWFRRNISSFJW-LCYFTJDESA-N
MW300.31 g/mol
LogP3.25
Rot. Bonds4

About methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate

methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate (PubChem CID 71744956) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate
PubChem CID71744956
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1[nH]c(C)cc1C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-10-8-11(2)17-14(10)9-13(16(19)22-3)12-6-4-5-7-15(12)18(20)21/h4-9,17H,1-3H3/b13-9-
InChIKeyXAYWFRRNISSFJW-LCYFTJDESA-N
XLogP3.25
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
CID 54770542
methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
CID 10107487
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67767018
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate (CID 71744956) is methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate is COC(=O)/C(=C\c1[nH]c(C)cc1C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate?
The InChIKey is XAYWFRRNISSFJW-LCYFTJDESA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-8-11(2)17-14(10)9-13(16(19)22-3)12-6-4-5-7-15(12)18(20)21/h4-9,17H,1-3H3/b13-9-.
What are the key properties of methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate?
methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 71744956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).