2-bromo-6-nitro-6-propylcyclohexa-1,3-diene

C9H12BrNO2 — CID 21183715

IUPAC2-bromo-6-nitro-6-propylcyclohexa-1,3-diene
SMILESCCCC1([N+](=O)[O-])C=C(Br)C=CC1
InChIInChI=1S/C9H12BrNO2/c1-2-5-9(11(12)13)6-3-4-8(10)7-9/h3-4,7H,2,5-6H2,1H3
InChIKeyURVINSDTDUDDMU-UHFFFAOYSA-N
MW246.10 g/mol
LogP3.04
Rot. Bonds3

About 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene

2-bromo-6-nitro-6-propylcyclohexa-1,3-diene (PubChem CID 21183715) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-6-nitro-6-propylcyclohexa-1,3-diene
PubChem CID21183715
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-bromo-6-nitro-6-propylcyclohexa-1,3-diene
SMILESCCCC1([N+](=O)[O-])C=C(Br)C=CC1
InChIInChI=1S/C9H12BrNO2/c1-2-5-9(11(12)13)6-3-4-8(10)7-9/h3-4,7H,2,5-6H2,1H3
InChIKeyURVINSDTDUDDMU-UHFFFAOYSA-N
XLogP3.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 53.04
H-Bond Donors ≤ 50
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'}

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Related Compounds

CID 118364596
CID 118364596
CID 141195168
CID 141195168
CID 141357725
CID 141357725
CID 155679321
CID 155679321
CID 176183020
CID 176183020
CID 71442673
CID 71442673
CID 175016896
CID 175016896

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene (CID 21183715) is 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene is CCCC1([N+](=O)[O-])C=C(Br)C=CC1.
What is the InChIKey of 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene?
The InChIKey is URVINSDTDUDDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-2-5-9(11(12)13)6-3-4-8(10)7-9/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene?
2-bromo-6-nitro-6-propylcyclohexa-1,3-diene has a molecular weight of 246.10 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-nitro-6-propylcyclohexa-1,3-diene is sourced from PubChem (CID 21183715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).