1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one

C14H15N3O3 — CID 4587506

IUPAC1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one
SMILESC=CCNc1c([N+](=O)[O-])c(=O)n(CC)c2ccccc12
InChIInChI=1S/C14H15N3O3/c1-3-9-15-12-10-7-5-6-8-11(10)16(4-2)14(18)13(12)17(19)20/h3,5-8,15H,1,4,9H2,2H3
InChIKeyFDZOPSLPQYOIQJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.53
Rot. Bonds5

About 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one

1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one (PubChem CID 4587506) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one.

Molecular Properties

Compound Name1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one
PubChem CID4587506
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one
SMILESC=CCNc1c([N+](=O)[O-])c(=O)n(CC)c2ccccc12
InChIInChI=1S/C14H15N3O3/c1-3-9-15-12-10-7-5-6-8-11(10)16(4-2)14(18)13(12)17(19)20/h3,5-8,15H,1,4,9H2,2H3
InChIKeyFDZOPSLPQYOIQJ-UHFFFAOYSA-N
XLogP2.53
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one?
The IUPAC name of 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one (CID 4587506) is 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one.
What is the SMILES notation for 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one?
The canonical SMILES for 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one is C=CCNc1c([N+](=O)[O-])c(=O)n(CC)c2ccccc12.
What is the InChIKey of 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one?
The InChIKey is FDZOPSLPQYOIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-9-15-12-10-7-5-6-8-11(10)16(4-2)14(18)13(12)17(19)20/h3,5-8,15H,1,4,9H2,2H3.
What are the key properties of 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one?
1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one has a molecular weight of 273.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one is sourced from PubChem (CID 4587506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).