methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate

C11H11NO4 — CID 58288194

IUPACmethyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO4/c1-8-9(6-7-11(13)16-2)4-3-5-10(8)12(14)15/h3-7H,1-2H3/b7-6+
InChIKeyCZOOYGQPWOAVJS-VOTSOKGWSA-N
MW221.21 g/mol
LogP2.09
Rot. Bonds3

About methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate

methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate (PubChem CID 58288194) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
PubChem CID58288194
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H11NO4/c1-8-9(6-7-11(13)16-2)4-3-5-10(8)12(14)15/h3-7H,1-2H3/b7-6+
InChIKeyCZOOYGQPWOAVJS-VOTSOKGWSA-N
XLogP2.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
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-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
CID 175313586
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
CID 134890281
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide
CID 134848548
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
CID 156868383
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate (CID 58288194) is methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate is COC(=O)/C=C/c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate?
The InChIKey is CZOOYGQPWOAVJS-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8-9(6-7-11(13)16-2)4-3-5-10(8)12(14)15/h3-7H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate?
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 58288194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).