methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate

C14H14N2O4 — CID 102287845

IUPACmethyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1c2ccccc2C=CC1C[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-20-14(17)8-9-15-12(10-16(18)19)7-6-11-4-2-3-5-13(11)15/h2-9,12H,10H2,1H3/b9-8+
InChIKeyCEUOTDHXDPWANT-CMDGGOBGSA-N
MW274.28 g/mol
LogP1.85
Rot. Bonds4

About methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate

methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate (PubChem CID 102287845) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate
PubChem CID102287845
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1c2ccccc2C=CC1C[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-20-14(17)8-9-15-12(10-16(18)19)7-6-11-4-2-3-5-13(11)15/h2-9,12H,10H2,1H3/b9-8+
InChIKeyCEUOTDHXDPWANT-CMDGGOBGSA-N
XLogP1.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate (CID 102287845) is methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate is COC(=O)/C=C/N1c2ccccc2C=CC1C[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate?
The InChIKey is CEUOTDHXDPWANT-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-14(17)8-9-15-12(10-16(18)19)7-6-11-4-2-3-5-13(11)15/h2-9,12H,10H2,1H3/b9-8+.
What are the key properties of methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate?
methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(nitromethyl)-2H-quinolin-1-yl]prop-2-enoate is sourced from PubChem (CID 102287845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).