(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate

C20H16N2O4 — CID 6434042

IUPAC(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate
SMILESCC/C(=C\c1ccccc1)C(=O)Oc1c([N+](=O)[O-])ccc2cccnc12
InChIInChI=1S/C20H16N2O4/c1-2-15(13-14-7-4-3-5-8-14)20(23)26-19-17(22(24)25)11-10-16-9-6-12-21-18(16)19/h3-13H,2H2,1H3/b15-13+
InChIKeyZMXQHSVNMQOTDB-FYWRMAATSA-N
MW348.36 g/mol
LogP4.54
Rot. Bonds5

About (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate

(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate (PubChem CID 6434042) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate.

Molecular Properties

Compound Name(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate
PubChem CID6434042
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate
SMILESCC/C(=C\c1ccccc1)C(=O)Oc1c([N+](=O)[O-])ccc2cccnc12
InChIInChI=1S/C20H16N2O4/c1-2-15(13-14-7-4-3-5-8-14)20(23)26-19-17(22(24)25)11-10-16-9-6-12-21-18(16)19/h3-13H,2H2,1H3/b15-13+
InChIKeyZMXQHSVNMQOTDB-FYWRMAATSA-N
XLogP4.54
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.54
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) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate
CID 6434051
methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate
CID 25243125
4-ethoxybenzoic acid;7-nitroquinolin-8-ol
CID 23620183
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
7-nitroquinolin-8-amine
CID 12663942
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
1-ethoxy-2-nitronaphthalene
CID 15811705
1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350
2-nitro-N-quinolin-8-ylnaphthalene-1-carboxamide
CID 134950470

Frequently Asked Questions

What is the IUPAC name of (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate?
The IUPAC name of (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate (CID 6434042) is (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate.
What is the SMILES notation for (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate?
The canonical SMILES for (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate is CC/C(=C\c1ccccc1)C(=O)Oc1c([N+](=O)[O-])ccc2cccnc12.
What is the InChIKey of (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate?
The InChIKey is ZMXQHSVNMQOTDB-FYWRMAATSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-2-15(13-14-7-4-3-5-8-14)20(23)26-19-17(22(24)25)11-10-16-9-6-12-21-18(16)19/h3-13H,2H2,1H3/b15-13+.
What are the key properties of (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate?
(7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate has a molecular weight of 348.36 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-nitroquinolin-8-yl) (2E)-2-benzylidenebutanoate is sourced from PubChem (CID 6434042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).