5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene

C14H17BrN4O2 — CID 169324859

IUPAC5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene
SMILESCc1c(N=[N+]=[N-])c(Br)c2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
InChIInChI=1S/C14H17BrN4O2/c1-7-11(17-18-16)10(15)8-9(12(7)19(20)21)14(4,5)6-13(8,2)3/h6H2,1-5H3
InChIKeyCFECLHAMEHWGOO-UHFFFAOYSA-N
MW353.22 g/mol
LogP5.57
Rot. Bonds2

About 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene

5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene (PubChem CID 169324859) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene.

Molecular Properties

Compound Name5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene
PubChem CID169324859
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene
SMILESCc1c(N=[N+]=[N-])c(Br)c2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
InChIInChI=1S/C14H17BrN4O2/c1-7-11(17-18-16)10(15)8-9(12(7)19(20)21)14(4,5)6-13(8,2)3/h6H2,1-5H3
InChIKeyCFECLHAMEHWGOO-UHFFFAOYSA-N
XLogP5.57
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

2-azido-1,5-dibromo-3-methyl-4-nitrobenzene
CID 169325406
1,2-bis(1,1,3,3,6-pentamethyl-7-nitro-2H-inden-5-yl)hydrazine
CID 4186256
1-azido-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 151071541
5-azido-1,3-dimethyl-4-nitropyrazole
CID 80583648
1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol
CID 12555406
2-azido-3,5-dimethyl-4-nitropyridine
CID 58758112
2-azido-1-bromo-5-methoxy-3-nitrobenzene
CID 169324865
3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 12895354
4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
CID 14642576
2-azido-3-nitrobenzoic acid
CID 136655529
methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate
CID 14642573
2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534

Frequently Asked Questions

What is the IUPAC name of 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene?
The IUPAC name of 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene (CID 169324859) is 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene.
What is the SMILES notation for 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene?
The canonical SMILES for 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene is Cc1c(N=[N+]=[N-])c(Br)c2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C.
What is the InChIKey of 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene?
The InChIKey is CFECLHAMEHWGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-7-11(17-18-16)10(15)8-9(12(7)19(20)21)14(4,5)6-13(8,2)3/h6H2,1-5H3.
What are the key properties of 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene?
5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene has a molecular weight of 353.22 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-bromo-1,1,3,3,6-pentamethyl-7-nitro-2H-indene is sourced from PubChem (CID 169324859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).