1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one

C27H16N4O7 — CID 87228474

IUPAC1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one
SMILESC=Cc1cccc2c1[nH]c1ccccc12.O=C1C2=Cc3cc([N+](=O)[O-])ccc3C2=C([N+](=O)[O-])C=C1[N+](=O)[O-]
InChIInChI=1S/C14H11N.C13H5N3O7/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)15-14(10)12;17-13-9-4-6-3-7(14(18)19)1-2-8(6)12(9)10(15(20)21)5-11(13)16(22)23/h2-9,15H,1H2;1-5H
InChIKeyCDLYVQNCBIMCHN-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.69
Rot. Bonds4

About 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one

1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one (PubChem CID 87228474) has the molecular formula C27H16N4O7 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one.

Molecular Properties

Compound Name1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one
PubChem CID87228474
Molecular FormulaC27H16N4O7
Molecular Weight508.45 g/mol
Exact Mass508.10
IUPAC Name1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one
SMILESC=Cc1cccc2c1[nH]c1ccccc12.O=C1C2=Cc3cc([N+](=O)[O-])ccc3C2=C([N+](=O)[O-])C=C1[N+](=O)[O-]
InChIInChI=1S/C14H11N.C13H5N3O7/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)15-14(10)12;17-13-9-4-6-3-7(14(18)19)1-2-8(6)12(9)10(15(20)21)5-11(13)16(22)23/h2-9,15H,1H2;1-5H
InChIKeyCDLYVQNCBIMCHN-UHFFFAOYSA-N
XLogP5.69
TPSA162.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one?
The IUPAC name of 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one (CID 87228474) is 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one.
What is the SMILES notation for 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one?
The canonical SMILES for 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one is C=Cc1cccc2c1[nH]c1ccccc12.O=C1C2=Cc3cc([N+](=O)[O-])ccc3C2=C([N+](=O)[O-])C=C1[N+](=O)[O-].
What is the InChIKey of 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one?
The InChIKey is CDLYVQNCBIMCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N.C13H5N3O7/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)15-14(10)12;17-13-9-4-6-3-7(14(18)19)1-2-8(6)12(9)10(15(20)21)5-11(13)16(22)23/h2-9,15H,1H2;1-5H.
What are the key properties of 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one?
1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one has a molecular weight of 508.45 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-9H-carbazole;2,4,7-trinitrofluoren-1-one is sourced from PubChem (CID 87228474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).