4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one

C19H17N3O5 — CID 4585680

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H17N3O5/c1-2-21-14-6-4-3-5-13(14)17(18(19(21)23)22(24)25)20-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,20H,2,10-11H2,1H3
InChIKeyVPWMNZGJEYIAFL-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.27
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one

4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one (PubChem CID 4585680) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one
PubChem CID4585680
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H17N3O5/c1-2-21-14-6-4-3-5-13(14)17(18(19(21)23)22(24)25)20-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,20H,2,10-11H2,1H3
InChIKeyVPWMNZGJEYIAFL-UHFFFAOYSA-N
XLogP3.27
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one
CID 4587506
N-(1,3-benzodioxol-5-ylmethyl)-1-(9-ethylcarbazol-3-yl)methanamine;hydrochloride
CID 17331042
1,3-benzodioxol-5-ylmethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 2165207
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
2-(1,3-benzodioxol-5-yl)ethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 7026639
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one (CID 4585680) is 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one is CCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one?
The InChIKey is VPWMNZGJEYIAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-2-21-14-6-4-3-5-13(14)17(18(19(21)23)22(24)25)20-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,20H,2,10-11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one?
4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one has a molecular weight of 367.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-3-nitroquinolin-2-one is sourced from PubChem (CID 4585680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).