N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine

C11H15N3O3 — CID 143919927

IUPACN-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
SMILESCNCCN1CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H15N3O3/c1-12-4-5-13-6-7-17-11-3-2-9(14(15)16)8-10(11)13/h2-3,8,12H,4-7H2,1H3
InChIKeyXBNZZZMBMSQTEQ-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.01
Rot. Bonds4

About N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine

N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine (PubChem CID 143919927) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
PubChem CID143919927
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC NameN-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
SMILESCNCCN1CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H15N3O3/c1-12-4-5-13-6-7-17-11-3-2-9(14(15)16)8-10(11)13/h2-3,8,12H,4-7H2,1H3
InChIKeyXBNZZZMBMSQTEQ-UHFFFAOYSA-N
XLogP1.01
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
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

4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 23729170
2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
CID 118889025
7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
CID 16659312
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
CID 172622661
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133447063
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
N-ethyl-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096952
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine?
The IUPAC name of N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine (CID 143919927) is N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine?
The canonical SMILES for N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine is CNCCN1CCOc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine?
The InChIKey is XBNZZZMBMSQTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-12-4-5-13-6-7-17-11-3-2-9(14(15)16)8-10(11)13/h2-3,8,12H,4-7H2,1H3.
What are the key properties of N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine?
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine has a molecular weight of 237.26 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine is sourced from PubChem (CID 143919927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).