4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one

C13H17N3O4 — CID 82142332

IUPAC4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cc([N+](=O)[O-])ccc2N(CCN)C1=O
InChIInChI=1S/C13H17N3O4/c1-8(2)12-13(17)15(6-5-14)10-4-3-9(16(18)19)7-11(10)20-12/h3-4,7-8,12H,5-6,14H2,1-2H3
InChIKeyZCDRDVRKZBQIPO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.30
Rot. Bonds4

About 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one

4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82142332) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82142332
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cc([N+](=O)[O-])ccc2N(CCN)C1=O
InChIInChI=1S/C13H17N3O4/c1-8(2)12-13(17)15(6-5-14)10-4-3-9(16(18)19)7-11(10)20-12/h3-4,7-8,12H,5-6,14H2,1-2H3
InChIKeyZCDRDVRKZBQIPO-UHFFFAOYSA-N
XLogP1.30
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.30
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

2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593
4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one
CID 82143170
7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610
4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82142447
2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338623
7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 52983650
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338612
5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 171340567
4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one
CID 82143241
4-(1-aminopropan-2-yl)-6-chloro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143010
4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one (CID 82142332) is 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one is CC(C)C1Oc2cc([N+](=O)[O-])ccc2N(CCN)C1=O.
What is the InChIKey of 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is ZCDRDVRKZBQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(2)12-13(17)15(6-5-14)10-4-3-9(16(18)19)7-11(10)20-12/h3-4,7-8,12H,5-6,14H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one?
4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 279.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82142332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).