6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole

C12H9BrN2O2 — CID 15416729

IUPAC6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole
SMILESO=[N+]([O-])/C=C/C=C/c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H9BrN2O2/c13-10-4-5-11-9(8-14-12(11)7-10)3-1-2-6-15(16)17/h1-8,14H/b3-1+,6-2+
InChIKeyPQFVKBIBLRTJAC-DHWRHDBVSA-N
MW293.12 g/mol
LogP3.73
Rot. Bonds3

About 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole

6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole (PubChem CID 15416729) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole.

Molecular Properties

Compound Name6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole
PubChem CID15416729
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole
SMILESO=[N+]([O-])/C=C/C=C/c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H9BrN2O2/c13-10-4-5-11-9(8-14-12(11)7-10)3-1-2-6-15(16)17/h1-8,14H/b3-1+,6-2+
InChIKeyPQFVKBIBLRTJAC-DHWRHDBVSA-N
XLogP3.73
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[(Z)-2-nitroethenyl]-1H-indole
CID 124637317
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
6-bromo-3-(3-bromoprop-1-enyl)-1H-indole
CID 169476751
6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 67441758
5-fluoro-3-(2-nitroethenyl)-1H-indole
CID 2774669
ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
CID 67443464
3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
CID 67443454
6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde
CID 157347826
3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 123915501
2-[3-(2-nitroethenyl)-1H-indol-5-yl]-1H-benzimidazole
CID 67595950
3-(6-bromo-1H-indol-3-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 172907290
6-bromo-1H-indol-3-ol;phosphoric acid
CID 135389689

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole?
The IUPAC name of 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole (CID 15416729) is 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole.
What is the SMILES notation for 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole?
The canonical SMILES for 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole is O=[N+]([O-])/C=C/C=C/c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole?
The InChIKey is PQFVKBIBLRTJAC-DHWRHDBVSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c13-10-4-5-11-9(8-14-12(11)7-10)3-1-2-6-15(16)17/h1-8,14H/b3-1+,6-2+.
What are the key properties of 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole?
6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole has a molecular weight of 293.12 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole is sourced from PubChem (CID 15416729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).