methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid

C13H15N3O5 — CID 123878031

IUPACmethyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
SMILESCN(CCN1C(=O)CCc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C13H15N3O5/c1-14(13(18)19)6-7-15-11-4-3-10(16(20)21)8-9(11)2-5-12(15)17/h3-4,8H,2,5-7H2,1H3,(H,18,19)
InChIKeyZGDNXSDRQSOTCU-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.48
Rot. Bonds4

About methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid

methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid (PubChem CID 123878031) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
PubChem CID123878031
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Namemethyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
SMILESCN(CCN1C(=O)CCc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C13H15N3O5/c1-14(13(18)19)6-7-15-11-4-3-10(16(20)21)8-9(11)2-5-12(15)17/h3-4,8H,2,5-7H2,1H3,(H,18,19)
InChIKeyZGDNXSDRQSOTCU-UHFFFAOYSA-N
XLogP1.48
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2-hydroxyethylamino)propyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 57343560
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65011642
1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388078
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670
6-amino-1-[3-(dimethylamino)propyl]-3,4-dihydroquinolin-2-one
CID 53392260
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid?
The IUPAC name of methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid (CID 123878031) is methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid?
The canonical SMILES for methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid is CN(CCN1C(=O)CCc2cc([N+](=O)[O-])ccc21)C(=O)O.
What is the InChIKey of methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid?
The InChIKey is ZGDNXSDRQSOTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-14(13(18)19)6-7-15-11-4-3-10(16(20)21)8-9(11)2-5-12(15)17/h3-4,8H,2,5-7H2,1H3,(H,18,19).
What are the key properties of methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid?
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid has a molecular weight of 293.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid is sourced from PubChem (CID 123878031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).