(E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid

C12H8N2O3 — CID 142887367

IUPAC(E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid
SMILESO=Nc1cc2cccnc2cc1/C=C/C(=O)O
InChIInChI=1S/C12H8N2O3/c15-12(16)4-3-9-6-10-8(2-1-5-13-10)7-11(9)14-17/h1-7H,(H,15,16)/b4-3+
InChIKeyCWCONHLCXFOYAE-ONEGZZNKSA-N
MW228.21 g/mol
LogP2.73
Rot. Bonds3

About (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid

(E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid (PubChem CID 142887367) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid
PubChem CID142887367
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name(E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid
SMILESO=Nc1cc2cccnc2cc1/C=C/C(=O)O
InChIInChI=1S/C12H8N2O3/c15-12(16)4-3-9-6-10-8(2-1-5-13-10)7-11(9)14-17/h1-7H,(H,15,16)/b4-3+
InChIKeyCWCONHLCXFOYAE-ONEGZZNKSA-N
XLogP2.73
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-nitrosoquinoline-7-carbaldehyde
CID 142887262
(E)-but-2-enedioic acid;bis(6-methylquinoline)
CID 139196250
3-(7-fluoroquinolin-6-yl)prop-2-enamide
CID 169482434
3-(2-nitro-3-pyridinyl)prop-2-enoic acid
CID 169460459
(E)-1-phenyl-3-quinolin-6-ylprop-2-en-1-one
CID 13382828
methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate
CID 58683750
7-methyl-6-[(Z)-prop-1-enyl]quinoline
CID 144659352
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334
bis((E)-but-2-enedioic acid);quinoline-7-sulfonamide;hydrate
CID 172678242
3-(2-cyano-3-pyridinyl)prop-2-enoic acid
CID 53414974
N-hydroxy-3-quinolin-6-ylprop-2-enamide
CID 85112903
ethane;quinoline-6-carboxylic acid
CID 91364452

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid (CID 142887367) is (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid is O=Nc1cc2cccnc2cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid?
The InChIKey is CWCONHLCXFOYAE-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H8N2O3/c15-12(16)4-3-9-6-10-8(2-1-5-13-10)7-11(9)14-17/h1-7H,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid?
(E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid has a molecular weight of 228.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 142887367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).