5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one

C10H12N4O3 — CID 10198592

IUPAC5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one
SMILESCNCc1cc([N+](=O)[O-])cc2c1NCC(=O)N2
InChIInChI=1S/C10H12N4O3/c1-11-4-6-2-7(14(16)17)3-8-10(6)12-5-9(15)13-8/h2-3,11-12H,4-5H2,1H3,(H,13,15)
InChIKeyXLYWSXBFNBUBTB-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.68
Rot. Bonds3

About 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one

5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 10198592) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID10198592
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one
SMILESCNCc1cc([N+](=O)[O-])cc2c1NCC(=O)N2
InChIInChI=1S/C10H12N4O3/c1-11-4-6-2-7(14(16)17)3-8-10(6)12-5-9(15)13-8/h2-3,11-12H,4-5H2,1H3,(H,13,15)
InChIKeyXLYWSXBFNBUBTB-UHFFFAOYSA-N
XLogP0.68
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 4093214
7-ethyl-5-nitro-1H-indole-2,3-dione
CID 39082910
1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid
CID 174370510
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CID 62208513

Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one (CID 10198592) is 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one is CNCc1cc([N+](=O)[O-])cc2c1NCC(=O)N2.
What is the InChIKey of 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is XLYWSXBFNBUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-11-4-6-2-7(14(16)17)3-8-10(6)12-5-9(15)13-8/h2-3,11-12H,4-5H2,1H3,(H,13,15).
What are the key properties of 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one?
5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 236.23 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 10198592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).