3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid

C13H10N2O5 — CID 166150154

IUPAC3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid
SMILESCOc1c([N+](=O)[O-])ccc2c(C=CC(=O)O)ccnc12
InChIInChI=1S/C13H10N2O5/c1-20-13-10(15(18)19)4-3-9-8(2-5-11(16)17)6-7-14-12(9)13/h2-7H,1H3,(H,16,17)
InChIKeyCHHNRJKNYFUSIZ-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.25
Rot. Bonds4

About 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid

3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid (PubChem CID 166150154) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid
PubChem CID166150154
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid
SMILESCOc1c([N+](=O)[O-])ccc2c(C=CC(=O)O)ccnc12
InChIInChI=1S/C13H10N2O5/c1-20-13-10(15(18)19)4-3-9-8(2-5-11(16)17)6-7-14-12(9)13/h2-7H,1H3,(H,16,17)
InChIKeyCHHNRJKNYFUSIZ-UHFFFAOYSA-N
XLogP2.25
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
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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Related Compounds

(E)-3-(3-fluoro-2-methoxy-4-pyridinyl)prop-2-enoic acid
CID 130506861
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid
CID 69497173
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 155676123
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(2-nitro-3-pyridinyl)prop-2-enoic acid
CID 169460459
methyl 4-(5-nitroquinolin-8-yl)but-3-enoate
CID 170501830
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334

Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid (CID 166150154) is 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid is COc1c([N+](=O)[O-])ccc2c(C=CC(=O)O)ccnc12.
What is the InChIKey of 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid?
The InChIKey is CHHNRJKNYFUSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-20-13-10(15(18)19)4-3-9-8(2-5-11(16)17)6-7-14-12(9)13/h2-7H,1H3,(H,16,17).
What are the key properties of 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid?
3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid has a molecular weight of 274.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 166150154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).