6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine

C14H16N2O3 — CID 156547993

IUPAC6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine
SMILESC=C(CC)c1cc2c(cc1[N+](=O)[O-])OCC(=C)N2C
InChIInChI=1S/C14H16N2O3/c1-5-9(2)11-6-13-14(7-12(11)16(17)18)19-8-10(3)15(13)4/h6-7H,2-3,5,8H2,1,4H3
InChIKeyBTFNFRXPFDPLOR-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.36
Rot. Bonds3

About 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine

6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine (PubChem CID 156547993) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine.

Molecular Properties

Compound Name6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine
PubChem CID156547993
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine
SMILESC=C(CC)c1cc2c(cc1[N+](=O)[O-])OCC(=C)N2C
InChIInChI=1S/C14H16N2O3/c1-5-9(2)11-6-13-14(7-12(11)16(17)18)19-8-10(3)15(13)4/h6-7H,2-3,5,8H2,1,4H3
InChIKeyBTFNFRXPFDPLOR-UHFFFAOYSA-N
XLogP3.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine?
The IUPAC name of 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine (CID 156547993) is 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine.
What is the SMILES notation for 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine?
The canonical SMILES for 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine is C=C(CC)c1cc2c(cc1[N+](=O)[O-])OCC(=C)N2C.
What is the InChIKey of 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine?
The InChIKey is BTFNFRXPFDPLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-5-9(2)11-6-13-14(7-12(11)16(17)18)19-8-10(3)15(13)4/h6-7H,2-3,5,8H2,1,4H3.
What are the key properties of 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine?
6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine has a molecular weight of 260.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-en-2-yl-4-methyl-3-methylidene-7-nitro-1,4-benzoxazine is sourced from PubChem (CID 156547993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).