2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine

C17H16N2O3 — CID 15439841

IUPAC2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
SMILESC=CCN1Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H16N2O3/c1-2-9-18-11-13-5-3-4-6-16(13)22-17-8-7-15(19(20)21)10-14(17)12-18/h2-8,10H,1,9,11-12H2
InChIKeyLECHGIJMCFJXEA-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.89
Rot. Bonds3

About 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine

2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine (PubChem CID 15439841) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine.

Molecular Properties

Compound Name2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
PubChem CID15439841
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
SMILESC=CCN1Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H16N2O3/c1-2-9-18-11-13-5-3-4-6-16(13)22-17-8-7-15(19(20)21)10-14(17)12-18/h2-8,10H,1,9,11-12H2
InChIKeyLECHGIJMCFJXEA-UHFFFAOYSA-N
XLogP3.89
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 15439842
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine
CID 11837326
2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
CID 102583772
3,6-dinitro-9H-xanthene
CID 23462424
4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
CID 5304501
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
9-methyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460316
3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
CID 72697892
4-bromo-2-methyl-7-nitro-9H-xanthene
CID 121395130
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258

Frequently Asked Questions

What is the IUPAC name of 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The IUPAC name of 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine (CID 15439841) is 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine.
What is the SMILES notation for 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The canonical SMILES for 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine is C=CCN1Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The InChIKey is LECHGIJMCFJXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-9-18-11-13-5-3-4-6-16(13)22-17-8-7-15(19(20)21)10-14(17)12-18/h2-8,10H,1,9,11-12H2.
What are the key properties of 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine?
2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine has a molecular weight of 296.33 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine is sourced from PubChem (CID 15439841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).