1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine

C13H13BrN2O2 — CID 141282168

IUPAC1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine
SMILESO=[N+]([O-])C1=CCC(CBr)(Nc2ccccc2)C=C1
InChIInChI=1S/C13H13BrN2O2/c14-10-13(15-11-4-2-1-3-5-11)8-6-12(7-9-13)16(17)18/h1-8,15H,9-10H2
InChIKeyPQALXLAYNGKGLJ-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.35
Rot. Bonds4

About 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine

1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 141282168) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine
PubChem CID141282168
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine
SMILESO=[N+]([O-])C1=CCC(CBr)(Nc2ccccc2)C=C1
InChIInChI=1S/C13H13BrN2O2/c14-10-13(15-11-4-2-1-3-5-11)8-6-12(7-9-13)16(17)18/h1-8,15H,9-10H2
InChIKeyPQALXLAYNGKGLJ-UHFFFAOYSA-N
XLogP3.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine (CID 141282168) is 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine is O=[N+]([O-])C1=CCC(CBr)(Nc2ccccc2)C=C1.
What is the InChIKey of 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is PQALXLAYNGKGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-10-13(15-11-4-2-1-3-5-11)8-6-12(7-9-13)16(17)18/h1-8,15H,9-10H2.
What are the key properties of 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine?
1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 309.16 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 141282168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).