4-bromo-4-nitrocyclohexa-1,5-dien-1-amine

C6H7BrN2O2 — CID 140501915

IUPAC4-bromo-4-nitrocyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(Br)([N+](=O)[O-])C=C1
InChIInChI=1S/C6H7BrN2O2/c7-6(9(10)11)3-1-5(8)2-4-6/h1-3H,4,8H2
InChIKeyWNTOTPKSOGGDSN-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.16
Rot. Bonds1

About 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine

4-bromo-4-nitrocyclohexa-1,5-dien-1-amine (PubChem CID 140501915) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-bromo-4-nitrocyclohexa-1,5-dien-1-amine
PubChem CID140501915
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name4-bromo-4-nitrocyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(Br)([N+](=O)[O-])C=C1
InChIInChI=1S/C6H7BrN2O2/c7-6(9(10)11)3-1-5(8)2-4-6/h1-3H,4,8H2
InChIKeyWNTOTPKSOGGDSN-UHFFFAOYSA-N
XLogP1.16
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

4-nitrosocyclohexa-1,5-diene-1,4-diamine
CID 141458876
4,4-ditert-butylcyclohexa-1,5-dien-1-amine
CID 140765017
4-[1-(1,4-diaminocyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-1,5-diene-1,4-diamine
CID 70637229
4-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-amine
CID 152541819
4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 67649794
3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine
CID 118874874
2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216
4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine
CID 154003436
2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 88738014
sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 67649793
1-amino-4-nitrocyclohexa-2,4-dien-1-ol
CID 22002613
4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine
CID 152749737

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine (CID 140501915) is 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine is NC1=CCC(Br)([N+](=O)[O-])C=C1.
What is the InChIKey of 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine?
The InChIKey is WNTOTPKSOGGDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c7-6(9(10)11)3-1-5(8)2-4-6/h1-3H,4,8H2.
What are the key properties of 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine?
4-bromo-4-nitrocyclohexa-1,5-dien-1-amine has a molecular weight of 219.04 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-nitrocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 140501915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).