N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide

C12H16N4O2 — CID 123810649

IUPACN'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide
SMILESCCC(=O)NNC1=Nc2cc(N)c(C)cc2OC1
InChIInChI=1S/C12H16N4O2/c1-3-12(17)16-15-11-6-18-10-4-7(2)8(13)5-9(10)14-11/h4-5H,3,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBSJVCWPXAZIMIK-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.03
Rot. Bonds1

About N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide

N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide (PubChem CID 123810649) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide.

Molecular Properties

Compound NameN'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide
PubChem CID123810649
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide
SMILESCCC(=O)NNC1=Nc2cc(N)c(C)cc2OC1
InChIInChI=1S/C12H16N4O2/c1-3-12(17)16-15-11-6-18-10-4-7(2)8(13)5-9(10)14-11/h4-5H,3,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBSJVCWPXAZIMIK-UHFFFAOYSA-N
XLogP1.03
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2H-1,4-benzoxazin-3-yl)hydrazine
CID 91619882
N-(2-amino-4,5-dimethylphenyl)propanamide
CID 28691521
N-(5-amino-3-methyl-2-pyridinyl)propanamide
CID 112555431
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
3-amino-2H-1,4-benzoxazin-7-ol
CID 115012899
N-(4-amino-3-methylphenyl)sulfonylpropanamide
CID 23596867
3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine
CID 82368450
methyl N-(3-amino-2H-1,4-benzoxazin-7-yl)carbamate
CID 13027362
1-(2H-1,4-benzoxazin-3-yl)-3-butylurea
CID 134086653
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
N-(5-amino-2,4-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 104757107

Frequently Asked Questions

What is the IUPAC name of N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide?
The IUPAC name of N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide (CID 123810649) is N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide.
What is the SMILES notation for N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide?
The canonical SMILES for N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide is CCC(=O)NNC1=Nc2cc(N)c(C)cc2OC1.
What is the InChIKey of N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide?
The InChIKey is BSJVCWPXAZIMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-12(17)16-15-11-6-18-10-4-7(2)8(13)5-9(10)14-11/h4-5H,3,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide?
N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide has a molecular weight of 248.29 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-amino-7-methyl-2H-1,4-benzoxazin-3-yl)propanehydrazide is sourced from PubChem (CID 123810649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).