1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one

C18H14N2O6 — CID 139623155

IUPAC1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C(C=Cc1ccc(O)c(O)c1)N1C(=O)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14N2O6/c21-15-6-1-11(9-16(15)22)2-7-17(23)19-14-5-4-13(20(25)26)10-12(14)3-8-18(19)24/h1-2,4-7,9-10,21-22H,3,8H2
InChIKeyPYUDLEPJSMOSLF-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.53
Rot. Bonds3

About 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one

1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one (PubChem CID 139623155) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one
PubChem CID139623155
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C(C=Cc1ccc(O)c(O)c1)N1C(=O)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14N2O6/c21-15-6-1-11(9-16(15)22)2-7-17(23)19-14-5-4-13(20(25)26)10-12(14)3-8-18(19)24/h1-2,4-7,9-10,21-22H,3,8H2
InChIKeyPYUDLEPJSMOSLF-UHFFFAOYSA-N
XLogP2.53
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one (CID 139623155) is 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one is O=C(C=Cc1ccc(O)c(O)c1)N1C(=O)CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one?
The InChIKey is PYUDLEPJSMOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-15-6-1-11(9-16(15)22)2-7-17(23)19-14-5-4-13(20(25)26)10-12(14)3-8-18(19)24/h1-2,4-7,9-10,21-22H,3,8H2.
What are the key properties of 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one?
1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one has a molecular weight of 354.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 139623155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).