(7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate

C19H13ClN2O4 — CID 6434051

IUPAC(7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate
SMILESC/C(=C\c1cccc(Cl)c1)C(=O)Oc1c([N+](=O)[O-])ccc2cccnc12
InChIInChI=1S/C19H13ClN2O4/c1-12(10-13-4-2-6-15(20)11-13)19(23)26-18-16(22(24)25)8-7-14-5-3-9-21-17(14)18/h2-11H,1H3/b12-10+
InChIKeyGQMPQAZGEZGKGB-ZRDIBKRKSA-N
MW368.78 g/mol
LogP4.81
Rot. Bonds4

About (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate

(7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate (PubChem CID 6434051) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate
PubChem CID6434051
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Name(7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate
SMILESC/C(=C\c1cccc(Cl)c1)C(=O)Oc1c([N+](=O)[O-])ccc2cccnc12
InChIInChI=1S/C19H13ClN2O4/c1-12(10-13-4-2-6-15(20)11-13)19(23)26-18-16(22(24)25)8-7-14-5-3-9-21-17(14)18/h2-11H,1H3/b12-10+
InChIKeyGQMPQAZGEZGKGB-ZRDIBKRKSA-N
XLogP4.81
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 54.81
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate
CID 6434042
3-chlorobenzoic acid;7-nitroquinolin-8-ol
CID 23620172
4-chlorobenzoic acid;7-nitroquinolin-8-ol
CID 23620171
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
1-(8-nitroquinolin-6-yl)ethanone
CID 166162234
4-(3-chlorophenyl)-3-nitrobut-3-en-2-one
CID 54126740
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
N-(3-chlorophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 2373932
quinolin-8-yl N-(4-chloro-3-nitrophenyl)carbamate
CID 5141993
7-nitroquinolin-8-amine
CID 12663942
N-[(3-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]acetamide
CID 59201782
8-[(6-chloro-3-nitro-2-pyridinyl)oxy]quinoline
CID 61057607

Frequently Asked Questions

What is the IUPAC name of (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate?
The IUPAC name of (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate (CID 6434051) is (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate?
The canonical SMILES for (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate is C/C(=C\c1cccc(Cl)c1)C(=O)Oc1c([N+](=O)[O-])ccc2cccnc12.
What is the InChIKey of (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate?
The InChIKey is GQMPQAZGEZGKGB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c1-12(10-13-4-2-6-15(20)11-13)19(23)26-18-16(22(24)25)8-7-14-5-3-9-21-17(14)18/h2-11H,1H3/b12-10+.
What are the key properties of (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate?
(7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate has a molecular weight of 368.78 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 6434051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).