methyl 4-(5-nitroquinolin-8-yl)but-3-enoate

C14H12N2O4 — CID 170501830

IUPACmethyl 4-(5-nitroquinolin-8-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H12N2O4/c1-20-13(17)6-2-4-10-7-8-12(16(18)19)11-5-3-9-15-14(10)11/h2-5,7-9H,6H2,1H3
InChIKeyXKARUZRCOHSDGW-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-(5-nitroquinolin-8-yl)but-3-enoate

methyl 4-(5-nitroquinolin-8-yl)but-3-enoate (PubChem CID 170501830) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 4-(5-nitroquinolin-8-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(5-nitroquinolin-8-yl)but-3-enoate
PubChem CID170501830
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl 4-(5-nitroquinolin-8-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H12N2O4/c1-20-13(17)6-2-4-10-7-8-12(16(18)19)11-5-3-9-15-14(10)11/h2-5,7-9H,6H2,1H3
InChIKeyXKARUZRCOHSDGW-UHFFFAOYSA-N
XLogP2.72
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
4-(5-nitroquinolin-8-yl)but-3-en-1-amine
CID 170487848
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350
3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170500957
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
methyl 4-(3-chloro-2-pyridinyl)but-3-enoate
CID 170500349
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-nitroquinolin-8-yl)but-3-enoate?
The IUPAC name of methyl 4-(5-nitroquinolin-8-yl)but-3-enoate (CID 170501830) is methyl 4-(5-nitroquinolin-8-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(5-nitroquinolin-8-yl)but-3-enoate?
The canonical SMILES for methyl 4-(5-nitroquinolin-8-yl)but-3-enoate is COC(=O)CC=Cc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of methyl 4-(5-nitroquinolin-8-yl)but-3-enoate?
The InChIKey is XKARUZRCOHSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-13(17)6-2-4-10-7-8-12(16(18)19)11-5-3-9-15-14(10)11/h2-5,7-9H,6H2,1H3.
What are the key properties of methyl 4-(5-nitroquinolin-8-yl)but-3-enoate?
methyl 4-(5-nitroquinolin-8-yl)but-3-enoate has a molecular weight of 272.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-nitroquinolin-8-yl)but-3-enoate is sourced from PubChem (CID 170501830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).