4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one

C13H17N3O4 — CID 82143170

IUPAC4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one
SMILESCCC(N)CN1C(=O)C(C)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H17N3O4/c1-3-9(14)7-15-11-5-4-10(16(18)19)6-12(11)20-8(2)13(15)17/h4-6,8-9H,3,7,14H2,1-2H3
InChIKeyAOWRSVPTNWOWGO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.45
Rot. Bonds4

About 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one

4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one (PubChem CID 82143170) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one
PubChem CID82143170
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one
SMILESCCC(N)CN1C(=O)C(C)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H17N3O4/c1-3-9(14)7-15-11-5-4-10(16(18)19)6-12(11)20-8(2)13(15)17/h4-6,8-9H,3,7,14H2,1-2H3
InChIKeyAOWRSVPTNWOWGO-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236
4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82142332
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593
6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115120302
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 126471940
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
7-amino-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 62987546
6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115198284
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83155673
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one (CID 82143170) is 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one is CCC(N)CN1C(=O)C(C)Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one?
The InChIKey is AOWRSVPTNWOWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-9(14)7-15-11-5-4-10(16(18)19)6-12(11)20-8(2)13(15)17/h4-6,8-9H,3,7,14H2,1-2H3.
What are the key properties of 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one?
4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one has a molecular weight of 279.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 82143170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).