1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone

C15H18N2O4 — CID 159072134

IUPAC1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone
SMILESC=CCC1CCCOc2cc(C(C)=O)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C15H18N2O4/c1-3-5-12-6-4-7-21-14-9-11(10(2)18)8-13(17(19)20)15(14)16-12/h3,8-9,12,16H,1,4-7H2,2H3
InChIKeyHHSUNJNZVZQANP-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.33
Rot. Bonds4

About 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone

1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone (PubChem CID 159072134) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone.

Molecular Properties

Compound Name1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone
PubChem CID159072134
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone
SMILESC=CCC1CCCOc2cc(C(C)=O)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C15H18N2O4/c1-3-5-12-6-4-7-21-14-9-11(10(2)18)8-13(17(19)20)15(14)16-12/h3,8-9,12,16H,1,4-7H2,2H3
InChIKeyHHSUNJNZVZQANP-UHFFFAOYSA-N
XLogP3.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.33
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

methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 156754849
3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 175360707
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
CID 104613695
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate
CID 171717156
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
CID 9013412
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone
CID 119045929
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
CID 9111991

Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone?
The IUPAC name of 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone (CID 159072134) is 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone.
What is the SMILES notation for 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone?
The canonical SMILES for 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone is C=CCC1CCCOc2cc(C(C)=O)cc([N+](=O)[O-])c2N1.
What is the InChIKey of 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone?
The InChIKey is HHSUNJNZVZQANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-5-12-6-4-7-21-14-9-11(10(2)18)8-13(17(19)20)15(14)16-12/h3,8-9,12,16H,1,4-7H2,2H3.
What are the key properties of 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone?
1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone has a molecular weight of 290.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone is sourced from PubChem (CID 159072134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).