butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate

C14H18N2O4 — CID 58111253

IUPACbutyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C14H18N2O4/c1-3-4-9-20-14(17)8-6-11-5-7-13(16(18)19)12(10-11)15-2/h5-8,10,15H,3-4,9H2,1-2H3/b8-6+
InChIKeyGKVRFECEBUGEQT-SOFGYWHQSA-N
MW278.31 g/mol
LogP2.99
Rot. Bonds7

About butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate

butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate (PubChem CID 58111253) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate
PubChem CID58111253
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namebutyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C14H18N2O4/c1-3-4-9-20-14(17)8-6-11-5-7-13(16(18)19)12(10-11)15-2/h5-8,10,15H,3-4,9H2,1-2H3/b8-6+
InChIKeyGKVRFECEBUGEQT-SOFGYWHQSA-N
XLogP2.99
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate (CID 58111253) is butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(NC)c1.
What is the InChIKey of butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate?
The InChIKey is GKVRFECEBUGEQT-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-4-9-20-14(17)8-6-11-5-7-13(16(18)19)12(10-11)15-2/h5-8,10,15H,3-4,9H2,1-2H3/b8-6+.
What are the key properties of butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate?
butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 58111253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).