3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)

C18H19BrN4O4 — CID 157452011

IUPAC3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)
SMILESO=[N+]([O-])c1cccc2[nH]cc(Br)c12.O=[N+]([O-])c1cccc2[nH]ccc12.[3H]C.[3H]C
InChIInChI=1S/C8H5BrN2O2.C8H6N2O2.2CH4/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13;11-10(12)8-3-1-2-7-6(8)4-5-9-7;;/h1-4,10H;1-5,9H;2*1H4/i;;2*1T
InChIKeyBSXKCCFDPXCVBG-MLMGVMGHSA-N
MW439.29 g/mol
LogP6.19
Rot. Bonds2

About 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)

3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane) (PubChem CID 157452011) has the molecular formula C18H19BrN4O4 and a molecular weight of 439.29 g/mol. Its IUPAC name is 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane).

Molecular Properties

Compound Name3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)
PubChem CID157452011
Molecular FormulaC18H19BrN4O4
Molecular Weight439.29 g/mol
Exact Mass438.08
IUPAC Name3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)
SMILESO=[N+]([O-])c1cccc2[nH]cc(Br)c12.O=[N+]([O-])c1cccc2[nH]ccc12.[3H]C.[3H]C
InChIInChI=1S/C8H5BrN2O2.C8H6N2O2.2CH4/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13;11-10(12)8-3-1-2-7-6(8)4-5-9-7;;/h1-4,10H;1-5,9H;2*1H4/i;;2*1T
InChIKeyBSXKCCFDPXCVBG-MLMGVMGHSA-N
XLogP6.19
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.29
LogP ≤ 56.19
H-Bond Donors ≤ 52
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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Related Compounds

3-chloro-4-nitro-1H-indole
CID 12049863
3-(chloromethyl)-4-nitro-1H-indole
CID 130049366
1,5,9-trinitrotriphenylene
CID 86227277
2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole
CID 70295344
5-bromo-8-nitro-2H-isoquinolin-1-one
CID 82572170
4-(3-nitronaphthalen-2-yl)-1H-indole
CID 142729171
potassium;2-bromoethanol;4-nitro-1H-indole;2-(4-nitroindol-1-yl)ethanol;hydroxide
CID 158158397
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol
CID 159595836
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
5-chloro-3-nitro-1H-quinolin-4-one
CID 131861739
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
6-bromo-5-fluoro-3-nitro-1H-quinolin-4-one
CID 163217843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)?
The IUPAC name of 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane) (CID 157452011) is 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane).
What is the SMILES notation for 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)?
The canonical SMILES for 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane) is O=[N+]([O-])c1cccc2[nH]cc(Br)c12.O=[N+]([O-])c1cccc2[nH]ccc12.[3H]C.[3H]C.
What is the InChIKey of 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)?
The InChIKey is BSXKCCFDPXCVBG-MLMGVMGHSA-N. The full InChI is InChI=1S/C8H5BrN2O2.C8H6N2O2.2CH4/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13;11-10(12)8-3-1-2-7-6(8)4-5-9-7;;/h1-4,10H;1-5,9H;2*1H4/i;;2*1T.
What are the key properties of 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane)?
3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane) has a molecular weight of 439.29 g/mol, XLogP of 6.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-1H-indole;4-nitro-1H-indole;bis(tritiomethane) is sourced from PubChem (CID 157452011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).