4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one

C14H17N3O4 — CID 103071991

IUPAC4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
SMILESC=C(CNCC)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H17N3O4/c1-3-15-7-10(2)8-16-12-6-11(17(19)20)4-5-13(12)21-9-14(16)18/h4-6,15H,2-3,7-9H2,1H3
InChIKeyRKTVUNRVBUBLIM-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.49
Rot. Bonds6

About 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one

4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one (PubChem CID 103071991) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
PubChem CID103071991
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
SMILESC=C(CNCC)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H17N3O4/c1-3-15-7-10(2)8-16-12-6-11(17(19)20)4-5-13(12)21-9-14(16)18/h4-6,15H,2-3,7-9H2,1H3
InChIKeyRKTVUNRVBUBLIM-UHFFFAOYSA-N
XLogP1.49
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one (CID 103071991) is 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one is C=C(CNCC)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is RKTVUNRVBUBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-15-7-10(2)8-16-12-6-11(17(19)20)4-5-13(12)21-9-14(16)18/h4-6,15H,2-3,7-9H2,1H3.
What are the key properties of 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one?
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 291.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 103071991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).