N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride

C13H17ClN4O5 — CID 119500668

IUPACN-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCNCCNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C13H16N4O5.ClH/c1-14-4-5-15-12(18)7-16-10-6-9(17(20)21)2-3-11(10)22-8-13(16)19;/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,18);1H
InChIKeyFQPIJZMTPNTHNZ-UHFFFAOYSA-N
MW344.76 g/mol
LogP0.08
Rot. Bonds6

About N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride

N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (PubChem CID 119500668) has the molecular formula C13H17ClN4O5 and a molecular weight of 344.76 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
PubChem CID119500668
Molecular FormulaC13H17ClN4O5
Molecular Weight344.76 g/mol
Exact Mass344.09
IUPAC NameN-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCNCCNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C13H16N4O5.ClH/c1-14-4-5-15-12(18)7-16-10-6-9(17(20)21)2-3-11(10)22-8-13(16)19;/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,18);1H
InChIKeyFQPIJZMTPNTHNZ-UHFFFAOYSA-N
XLogP0.08
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24504835
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46478783
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (CID 119500668) is N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is CNCCNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The InChIKey is FQPIJZMTPNTHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5.ClH/c1-14-4-5-15-12(18)7-16-10-6-9(17(20)21)2-3-11(10)22-8-13(16)19;/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,18);1H.
What are the key properties of N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride has a molecular weight of 344.76 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 119500668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).