1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one

C16H15N3O4 — CID 3527462

IUPAC1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCc2ccco2)c2ccccc21
InChIInChI=1S/C16H15N3O4/c1-2-18-13-8-4-3-7-12(13)14(15(16(18)20)19(21)22)17-10-11-6-5-9-23-11/h3-9,17H,2,10H2,1H3
InChIKeyRJVXGJXZHGXNKL-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.13
Rot. Bonds5

About 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one

1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one (PubChem CID 3527462) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one
PubChem CID3527462
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCc2ccco2)c2ccccc21
InChIInChI=1S/C16H15N3O4/c1-2-18-13-8-4-3-7-12(13)14(15(16(18)20)19(21)22)17-10-11-6-5-9-23-11/h3-9,17H,2,10H2,1H3
InChIKeyRJVXGJXZHGXNKL-UHFFFAOYSA-N
XLogP3.13
TPSA90.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Furoyl)-4-(4-nitrobenzoyl)piperazine
CID 873408
2-amino-N-(furan-2-ylmethyl)benzamide
CID 841269
3-[1-{2-[(2-cyclohex-1-en-1-ylethyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(2-furylmethyl)propanamide
CID 3242228
1-(2-Methylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 785711
2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-N-p-tolyl-acetamide
CID 795870
N-[2-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 829463
1-(2-Furoyl)-4-(3-methyl-4-nitrobenzoyl)piperazine
CID 974125
N-[2-(2-furyl)-1-(4-morpholinylcarbonyl)vinyl]-4-nitrobenzamide
CID 1204381
N-[(Z)-3-(2-hydroxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1900081
Butyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 1903239
N~1~-(2-Furylmethyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 2265927
N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 2567467

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one?
The IUPAC name of 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one (CID 3527462) is 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one.
What is the SMILES notation for 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one?
The canonical SMILES for 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one is CCn1c(=O)c([N+](=O)[O-])c(NCc2ccco2)c2ccccc21.
What is the InChIKey of 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one?
The InChIKey is RJVXGJXZHGXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-2-18-13-8-4-3-7-12(13)14(15(16(18)20)19(21)22)17-10-11-6-5-9-23-11/h3-9,17H,2,10H2,1H3.
What are the key properties of 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one?
1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one has a molecular weight of 313.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one is sourced from PubChem (CID 3527462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).